tert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate

C32H38FN9O5 — CID 156829640

IUPACtert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate
SMILESCOc1cc(C(=O)N2C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C2)cn2nc(-c3cc4ccnc(OCCn5cnnc5)c4n3C)c(C)c12
InChIInChI=1S/C32H38FN9O5/c1-19-26(24-11-20-7-8-34-29(28(20)39(24)5)46-10-9-40-17-35-36-18-40)38-42-14-21(12-25(45-6)27(19)42)30(43)41-15-22(33)13-23(16-41)37-31(44)47-32(2,3)4/h7-8,11-12,14,17-18,22-23H,9-10,13,15-16H2,1-6H3,(H,37,44)/t22-,23-/m1/s1
InChIKeyIMMHIAJRVIIEHZ-DHIUTWEWSA-N
MW647.71 g/mol
LogP3.95
Rot. Bonds8

About tert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate (PubChem CID 156829640) has the molecular formula C32H38FN9O5 and a molecular weight of 647.71 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate
PubChem CID156829640
Molecular FormulaC32H38FN9O5
Molecular Weight647.71 g/mol
Exact Mass647.30
IUPAC Nametert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate
SMILESCOc1cc(C(=O)N2C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C2)cn2nc(-c3cc4ccnc(OCCn5cnnc5)c4n3C)c(C)c12
InChIInChI=1S/C32H38FN9O5/c1-19-26(24-11-20-7-8-34-29(28(20)39(24)5)46-10-9-40-17-35-36-18-40)38-42-14-21(12-25(45-6)27(19)42)30(43)41-15-22(33)13-23(16-41)37-31(44)47-32(2,3)4/h7-8,11-12,14,17-18,22-23H,9-10,13,15-16H2,1-6H3,(H,37,44)/t22-,23-/m1/s1
InChIKeyIMMHIAJRVIIEHZ-DHIUTWEWSA-N
XLogP3.95
TPSA142.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.71
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate (CID 156829640) is tert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate is COc1cc(C(=O)N2C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C2)cn2nc(-c3cc4ccnc(OCCn5cnnc5)c4n3C)c(C)c12.
What is the InChIKey of tert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate?
The InChIKey is IMMHIAJRVIIEHZ-DHIUTWEWSA-N. The full InChI is InChI=1S/C32H38FN9O5/c1-19-26(24-11-20-7-8-34-29(28(20)39(24)5)46-10-9-40-17-35-36-18-40)38-42-14-21(12-25(45-6)27(19)42)30(43)41-15-22(33)13-23(16-41)37-31(44)47-32(2,3)4/h7-8,11-12,14,17-18,22-23H,9-10,13,15-16H2,1-6H3,(H,37,44)/t22-,23-/m1/s1.
What are the key properties of tert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 647.71 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5R)-5-fluoro-1-[4-methoxy-3-methyl-2-[1-methyl-7-[2-(1,2,4-triazol-4-yl)ethoxy]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 156829640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).