4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane

C53H66Cl2F4N10O9 — CID 158259494

IUPAC4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane
SMILESC.C.C.Nc1ccc(OC(F)(F)Cl)cc1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccnn2C2CCCCO2)c1.O=C(O)c1cnc(N2CC[C@@H](O)C2)c(-c2ccnn2C2CCCCO2)c1
InChIInChI=1S/C25H26ClF2N5O4.C18H22N4O4.C7H6ClF2NO.3CH4/c26-25(27,28)37-19-6-4-17(5-7-19)31-24(35)16-13-20(23(29-14-16)32-11-9-18(34)15-32)21-8-10-30-33(21)22-3-1-2-12-36-22;23-13-5-7-21(11-13)17-14(9-12(10-19-17)18(24)25)15-4-6-20-22(15)16-3-1-2-8-26-16;8-7(9,10)12-6-3-1-5(11)2-4-6;;;/h4-8,10,13-14,18,22,34H,1-3,9,11-12,15H2,(H,31,35);4,6,9-10,13,16,23H,1-3,5,7-8,11H2,(H,24,25);1-4H,11H2;3*1H4/t18-,22?;13-,16?;;;;/m11..../s1
InChIKeyGHRYKEDZVXVRQN-NQNRHISTSA-N
MW1134.07 g/mol
LogP10.89
Rot. Bonds13

About 4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane

4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane (PubChem CID 158259494) has the molecular formula C53H66Cl2F4N10O9 and a molecular weight of 1134.07 g/mol. Its IUPAC name is 4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane.

Molecular Properties

Compound Name4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane
PubChem CID158259494
Molecular FormulaC53H66Cl2F4N10O9
Molecular Weight1134.07 g/mol
Exact Mass1132.43
IUPAC Name4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane
SMILESC.C.C.Nc1ccc(OC(F)(F)Cl)cc1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccnn2C2CCCCO2)c1.O=C(O)c1cnc(N2CC[C@@H](O)C2)c(-c2ccnn2C2CCCCO2)c1
InChIInChI=1S/C25H26ClF2N5O4.C18H22N4O4.C7H6ClF2NO.3CH4/c26-25(27,28)37-19-6-4-17(5-7-19)31-24(35)16-13-20(23(29-14-16)32-11-9-18(34)15-32)21-8-10-30-33(21)22-3-1-2-12-36-22;23-13-5-7-21(11-13)17-14(9-12(10-19-17)18(24)25)15-4-6-20-22(15)16-3-1-2-8-26-16;8-7(9,10)12-6-3-1-5(11)2-4-6;;;/h4-8,10,13-14,18,22,34H,1-3,9,11-12,15H2,(H,31,35);4,6,9-10,13,16,23H,1-3,5,7-8,11H2,(H,24,25);1-4H,11H2;3*1H4/t18-,22?;13-,16?;;;;/m11..../s1
InChIKeyGHRYKEDZVXVRQN-NQNRHISTSA-N
XLogP10.89
TPSA237.70 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.07
LogP ≤ 510.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane with MolForge

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Related Compounds

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)pyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
CID 134267745
N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
CID 145388805
5-(3-amino-1,2,4-triazin-6-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)pyridine-3-carboxamide
CID 139577567
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;hydrochloride
CID 133082086
N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxypyrrolidin-1-yl)-5-(4-methyl-3-pyridinyl)pyridine-3-carboxamide
CID 118195396
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(2H-tetrazol-5-yl)pyridine-3-carboxamide
CID 135258202
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-pyridazin-4-ylpyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
CID 157149920
N-[4-[chloro(difluoro)methoxy]phenyl]-5-(2,6-difluoro-4-pyridinyl)-6-[(3R)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 118919306
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 163210769
6-(3-hydroxypyrrolidin-1-yl)-N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide
CID 118195179
5-(5-chloro-3-pyridinyl)-N-[4-[difluoro(iodo)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
CID 134288411
6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118198920

Frequently Asked Questions

What is the IUPAC name of 4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane?
The IUPAC name of 4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane (CID 158259494) is 4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane.
What is the SMILES notation for 4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane?
The canonical SMILES for 4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane is C.C.C.Nc1ccc(OC(F)(F)Cl)cc1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccnn2C2CCCCO2)c1.O=C(O)c1cnc(N2CC[C@@H](O)C2)c(-c2ccnn2C2CCCCO2)c1.
What is the InChIKey of 4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane?
The InChIKey is GHRYKEDZVXVRQN-NQNRHISTSA-N. The full InChI is InChI=1S/C25H26ClF2N5O4.C18H22N4O4.C7H6ClF2NO.3CH4/c26-25(27,28)37-19-6-4-17(5-7-19)31-24(35)16-13-20(23(29-14-16)32-11-9-18(34)15-32)21-8-10-30-33(21)22-3-1-2-12-36-22;23-13-5-7-21(11-13)17-14(9-12(10-19-17)18(24)25)15-4-6-20-22(15)16-3-1-2-8-26-16;8-7(9,10)12-6-3-1-5(11)2-4-6;;;/h4-8,10,13-14,18,22,34H,1-3,9,11-12,15H2,(H,31,35);4,6,9-10,13,16,23H,1-3,5,7-8,11H2,(H,24,25);1-4H,11H2;3*1H4/t18-,22?;13-,16?;;;;/m11..../s1.
What are the key properties of 4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane?
4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane has a molecular weight of 1134.07 g/mol, XLogP of 10.89, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(difluoro)methoxy]aniline;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide;6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid;methane is sourced from PubChem (CID 158259494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).