N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide

C30H33F3N6O4 — CID 146616342

IUPACN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cc(OC5CCCOC5)cc4F)n3)cnc3c2CCN3)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C30H33F3N6O4/c1-15-12-39(13-22(34)28(15)40)27-18-6-7-35-29(18)36-11-24(27)38-30(41)23-5-4-19(31)26(37-23)25-20(32)9-17(10-21(25)33)43-16-3-2-8-42-14-16/h4-5,9-11,15-16,22,28,40H,2-3,6-8,12-14,34H2,1H3,(H,35,36)(H,38,41)/t15-,16?,22+,28+/m0/s1
InChIKeyLRUNCQSTCIBTQV-YOHREDKESA-N
MW598.63 g/mol
LogP3.48
Rot. Bonds6

About N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 146616342) has the molecular formula C30H33F3N6O4 and a molecular weight of 598.63 g/mol. Its IUPAC name is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID146616342
Molecular FormulaC30H33F3N6O4
Molecular Weight598.63 g/mol
Exact Mass598.25
IUPAC NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cc(OC5CCCOC5)cc4F)n3)cnc3c2CCN3)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C30H33F3N6O4/c1-15-12-39(13-22(34)28(15)40)27-18-6-7-35-29(18)36-11-24(27)38-30(41)23-5-4-19(31)26(37-23)25-20(32)9-17(10-21(25)33)43-16-3-2-8-42-14-16/h4-5,9-11,15-16,22,28,40H,2-3,6-8,12-14,34H2,1H3,(H,35,36)(H,38,41)/t15-,16?,22+,28+/m0/s1
InChIKeyLRUNCQSTCIBTQV-YOHREDKESA-N
XLogP3.48
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.63
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide (CID 146616342) is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide is C[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cc(OC5CCCOC5)cc4F)n3)cnc3c2CCN3)C[C@@H](N)[C@@H]1O.
What is the InChIKey of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is LRUNCQSTCIBTQV-YOHREDKESA-N. The full InChI is InChI=1S/C30H33F3N6O4/c1-15-12-39(13-22(34)28(15)40)27-18-6-7-35-29(18)36-11-24(27)38-30(41)23-5-4-19(31)26(37-23)25-20(32)9-17(10-21(25)33)43-16-3-2-8-42-14-16/h4-5,9-11,15-16,22,28,40H,2-3,6-8,12-14,34H2,1H3,(H,35,36)(H,38,41)/t15-,16?,22+,28+/m0/s1.
What are the key properties of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 598.63 g/mol, XLogP of 3.48, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 146616342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).