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

C38H40F3N7O5 — CID 168934380

IUPACtert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc3c2c(-c2ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc2)nn3[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C38H40F3N7O5/c1-37(2,3)53-36(50)47-18-6-7-27(22-47)48-29-15-17-43-34(44-21-25-12-13-28(51-4)20-30(25)52-5)32(29)33(46-48)23-8-10-24(11-9-23)35(49)45-31-19-26(14-16-42-31)38(39,40)41/h8-17,19-20,27H,6-7,18,21-22H2,1-5H3,(H,43,44)(H,42,45,49)/t27-/m1/s1
InChIKeyJRAJIFPOWBISIE-HHHXNRCGSA-N
MW731.78 g/mol
LogP7.97
Rot. Bonds9

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

tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 168934380) has the molecular formula C38H40F3N7O5 and a molecular weight of 731.78 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID168934380
Molecular FormulaC38H40F3N7O5
Molecular Weight731.78 g/mol
Exact Mass731.30
IUPAC Nametert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc3c2c(-c2ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc2)nn3[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C38H40F3N7O5/c1-37(2,3)53-36(50)47-18-6-7-27(22-47)48-29-15-17-43-34(44-21-25-12-13-28(51-4)20-30(25)52-5)32(29)33(46-48)23-8-10-24(11-9-23)35(49)45-31-19-26(14-16-42-31)38(39,40)41/h8-17,19-20,27H,6-7,18,21-22H2,1-5H3,(H,43,44)(H,42,45,49)/t27-/m1/s1
InChIKeyJRAJIFPOWBISIE-HHHXNRCGSA-N
XLogP7.97
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.78
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 168934380) is tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is COc1ccc(CNc2nccc3c2c(-c2ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc2)nn3[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c(OC)c1.
What is the InChIKey of tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is JRAJIFPOWBISIE-HHHXNRCGSA-N. The full InChI is InChI=1S/C38H40F3N7O5/c1-37(2,3)53-36(50)47-18-6-7-27(22-47)48-29-15-17-43-34(44-21-25-12-13-28(51-4)20-30(25)52-5)32(29)33(46-48)23-8-10-24(11-9-23)35(49)45-31-19-26(14-16-42-31)38(39,40)41/h8-17,19-20,27H,6-7,18,21-22H2,1-5H3,(H,43,44)(H,42,45,49)/t27-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 731.78 g/mol, XLogP of 7.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168934380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).