tert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate

C37H40F3N7O5 — CID 168934423

IUPACtert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate
SMILESCOc1ccc(CNc2nccc3c2c(-c2ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc2)nn3CC[C@@H](C)NC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C37H40F3N7O5/c1-22(44-35(49)52-36(2,3)4)15-18-47-28-14-17-42-33(43-21-25-11-12-27(50-5)20-29(25)51-6)31(28)32(46-47)23-7-9-24(10-8-23)34(48)45-30-19-26(13-16-41-30)37(38,39)40/h7-14,16-17,19-20,22H,15,18,21H2,1-6H3,(H,42,43)(H,44,49)(H,41,45,48)/t22-/m1/s1
InChIKeySUYBXLJKBUMYTF-JOCHJYFZSA-N
MW719.77 g/mol
LogP7.70
Rot. Bonds12

About tert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate (PubChem CID 168934423) has the molecular formula C37H40F3N7O5 and a molecular weight of 719.77 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate
PubChem CID168934423
Molecular FormulaC37H40F3N7O5
Molecular Weight719.77 g/mol
Exact Mass719.30
IUPAC Nametert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate
SMILESCOc1ccc(CNc2nccc3c2c(-c2ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc2)nn3CC[C@@H](C)NC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C37H40F3N7O5/c1-22(44-35(49)52-36(2,3)4)15-18-47-28-14-17-42-33(43-21-25-11-12-27(50-5)20-29(25)51-6)31(28)32(46-47)23-7-9-24(10-8-23)34(48)45-30-19-26(13-16-41-30)37(38,39)40/h7-14,16-17,19-20,22H,15,18,21H2,1-6H3,(H,42,43)(H,44,49)(H,41,45,48)/t22-/m1/s1
InChIKeySUYBXLJKBUMYTF-JOCHJYFZSA-N
XLogP7.70
TPSA141.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.77
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate (CID 168934423) is tert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate is COc1ccc(CNc2nccc3c2c(-c2ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc2)nn3CC[C@@H](C)NC(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate?
The InChIKey is SUYBXLJKBUMYTF-JOCHJYFZSA-N. The full InChI is InChI=1S/C37H40F3N7O5/c1-22(44-35(49)52-36(2,3)4)15-18-47-28-14-17-42-33(43-21-25-11-12-27(50-5)20-29(25)51-6)31(28)32(46-47)23-7-9-24(10-8-23)34(48)45-30-19-26(13-16-41-30)37(38,39)40/h7-14,16-17,19-20,22H,15,18,21H2,1-6H3,(H,42,43)(H,44,49)(H,41,45,48)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate has a molecular weight of 719.77 g/mol, XLogP of 7.70, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 168934423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).