N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide

C36H40F2N6O3 — CID 172691028

IUPACN-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide
SMILESO=C(Nn1ncc2cc(Cc3cc(F)cc(F)c3)ccc21)c1cccc(C(=O)N2CCC[C@@H]2CN2CCCC2)c1NC1CCCCO1
InChIInChI=1S/C36H40F2N6O3/c37-27-19-25(20-28(38)21-27)17-24-11-12-32-26(18-24)22-39-44(32)41-35(45)30-8-5-9-31(34(30)40-33-10-1-4-16-47-33)36(46)43-15-6-7-29(43)23-42-13-2-3-14-42/h5,8-9,11-12,18-22,29,33,40H,1-4,6-7,10,13-17,23H2,(H,41,45)/t29-,33?/m1/s1
InChIKeyBRIFMSUDEXNCCS-IIGOATNISA-N
MW642.75 g/mol
LogP5.93
Rot. Bonds9

About N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide

N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 172691028) has the molecular formula C36H40F2N6O3 and a molecular weight of 642.75 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide
PubChem CID172691028
Molecular FormulaC36H40F2N6O3
Molecular Weight642.75 g/mol
Exact Mass642.31
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide
SMILESO=C(Nn1ncc2cc(Cc3cc(F)cc(F)c3)ccc21)c1cccc(C(=O)N2CCC[C@@H]2CN2CCCC2)c1NC1CCCCO1
InChIInChI=1S/C36H40F2N6O3/c37-27-19-25(20-28(38)21-27)17-24-11-12-32-26(18-24)22-39-44(32)41-35(45)30-8-5-9-31(34(30)40-33-10-1-4-16-47-33)36(46)43-15-6-7-29(43)23-42-13-2-3-14-42/h5,8-9,11-12,18-22,29,33,40H,1-4,6-7,10,13-17,23H2,(H,41,45)/t29-,33?/m1/s1
InChIKeyBRIFMSUDEXNCCS-IIGOATNISA-N
XLogP5.93
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide (CID 172691028) is N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide is O=C(Nn1ncc2cc(Cc3cc(F)cc(F)c3)ccc21)c1cccc(C(=O)N2CCC[C@@H]2CN2CCCC2)c1NC1CCCCO1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide?
The InChIKey is BRIFMSUDEXNCCS-IIGOATNISA-N. The full InChI is InChI=1S/C36H40F2N6O3/c37-27-19-25(20-28(38)21-27)17-24-11-12-32-26(18-24)22-39-44(32)41-35(45)30-8-5-9-31(34(30)40-33-10-1-4-16-47-33)36(46)43-15-6-7-29(43)23-42-13-2-3-14-42/h5,8-9,11-12,18-22,29,33,40H,1-4,6-7,10,13-17,23H2,(H,41,45)/t29-,33?/m1/s1.
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide?
N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 642.75 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-2-(oxan-2-ylamino)-3-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 172691028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).