tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate

C33H41FN6O4 — CID 156829151

IUPACtert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
SMILESCc1c(-c2cc3ccc(C(C)(C)O)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C3)ccc12
InChIInChI=1S/C33H41FN6O4/c1-19-25-11-9-22(30(41)38-17-23(34)14-24(18-38)35-31(42)44-32(2,3)4)16-40(25)37-28(19)26-13-21-10-12-27(33(5,6)43)36-29(21)39(26)15-20-7-8-20/h9-13,16,20,23-24,43H,7-8,14-15,17-18H2,1-6H3,(H,35,42)/t23-,24-/m1/s1
InChIKeyKVJVRADNIZXIPR-DNQXCXABSA-N
MW604.73 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate (PubChem CID 156829151) has the molecular formula C33H41FN6O4 and a molecular weight of 604.73 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
PubChem CID156829151
Molecular FormulaC33H41FN6O4
Molecular Weight604.73 g/mol
Exact Mass604.32
IUPAC Nametert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
SMILESCc1c(-c2cc3ccc(C(C)(C)O)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C3)ccc12
InChIInChI=1S/C33H41FN6O4/c1-19-25-11-9-22(30(41)38-17-23(34)14-24(18-38)35-31(42)44-32(2,3)4)16-40(25)37-28(19)26-13-21-10-12-27(33(5,6)43)36-29(21)39(26)15-20-7-8-20/h9-13,16,20,23-24,43H,7-8,14-15,17-18H2,1-6H3,(H,35,42)/t23-,24-/m1/s1
InChIKeyKVJVRADNIZXIPR-DNQXCXABSA-N
XLogP5.37
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate (CID 156829151) is tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate is Cc1c(-c2cc3ccc(C(C)(C)O)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C3)ccc12.
What is the InChIKey of tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate?
The InChIKey is KVJVRADNIZXIPR-DNQXCXABSA-N. The full InChI is InChI=1S/C33H41FN6O4/c1-19-25-11-9-22(30(41)38-17-23(34)14-24(18-38)35-31(42)44-32(2,3)4)16-40(25)37-28(19)26-13-21-10-12-27(33(5,6)43)36-29(21)39(26)15-20-7-8-20/h9-13,16,20,23-24,43H,7-8,14-15,17-18H2,1-6H3,(H,35,42)/t23-,24-/m1/s1.
What are the key properties of tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate?
tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate has a molecular weight of 604.73 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 156829151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).