tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate

C31H37FN6O4 — CID 156829582

IUPACtert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
SMILESCOc1cc(C(=O)N2C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C2)cn2nc(-c3cc4cccnc4n3CC3CC3)c(C)c12
InChIInChI=1S/C31H37FN6O4/c1-18-26(24-11-20-7-6-10-33-28(20)37(24)14-19-8-9-19)35-38-15-21(12-25(41-5)27(18)38)29(39)36-16-22(32)13-23(17-36)34-30(40)42-31(2,3)4/h6-7,10-12,15,19,22-23H,8-9,13-14,16-17H2,1-5H3,(H,34,40)/t22-,23-/m1/s1
InChIKeyKCGIKSHVOHHTJK-DHIUTWEWSA-N
MW576.67 g/mol
LogP5.16
Rot. Bonds6

About tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate (PubChem CID 156829582) has the molecular formula C31H37FN6O4 and a molecular weight of 576.67 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-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)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
PubChem CID156829582
Molecular FormulaC31H37FN6O4
Molecular Weight576.67 g/mol
Exact Mass576.29
IUPAC Nametert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
SMILESCOc1cc(C(=O)N2C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C2)cn2nc(-c3cc4cccnc4n3CC3CC3)c(C)c12
InChIInChI=1S/C31H37FN6O4/c1-18-26(24-11-20-7-6-10-33-28(20)37(24)14-19-8-9-19)35-38-15-21(12-25(41-5)27(18)38)29(39)36-16-22(32)13-23(17-36)34-30(40)42-31(2,3)4/h6-7,10-12,15,19,22-23H,8-9,13-14,16-17H2,1-5H3,(H,34,40)/t22-,23-/m1/s1
InChIKeyKCGIKSHVOHHTJK-DHIUTWEWSA-N
XLogP5.16
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-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)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-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)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate (CID 156829582) is tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-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)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-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)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate is COc1cc(C(=O)N2C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C2)cn2nc(-c3cc4cccnc4n3CC3CC3)c(C)c12.
What is the InChIKey of tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate?
The InChIKey is KCGIKSHVOHHTJK-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H37FN6O4/c1-18-26(24-11-20-7-6-10-33-28(20)37(24)14-19-8-9-19)35-38-15-21(12-25(41-5)27(18)38)29(39)36-16-22(32)13-23(17-36)34-30(40)42-31(2,3)4/h6-7,10-12,15,19,22-23H,8-9,13-14,16-17H2,1-5H3,(H,34,40)/t22-,23-/m1/s1.
What are the key properties of tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate?
tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate has a molecular weight of 576.67 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 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)pyrrolo[2,3-b]pyridin-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 156829582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).