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

C30H34ClFN6O3 — CID 156829145

About tert-butyl N-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate (PubChem CID 156829145) has the molecular formula C30H34ClFN6O3 and a molecular weight of 581.09 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
• PubChem CID: 156829145
• Molecular Formula: C30H34ClFN6O3
• Molecular Weight: 581.09 g/mol
• Exact Mass: 580.24
• IUPAC Name: tert-butyl N-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
• SMILES: Cc1c(-c2cc3ccc(Cl)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C3)ccc12
• InChI: InChI=1S/C30H34ClFN6O3/c1-17-23-9-7-20(28(39)36-15-21(32)12-22(16-36)33-29(40)41-30(2,3)4)14-38(23)35-26(17)24-11-19-8-10-25(31)34-27(19)37(24)13-18-5-6-18/h7-11,14,18,21-22H,5-6,12-13,15-16H2,1-4H3,(H,33,40)/t21-,22-/m1/s1
• InChIKey: AYLBWBCDTZSSJQ-FGZHOGPDSA-N
• XLogP: 5.80
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.09
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate (CID 156829145) is tert-butyl N-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate is Cc1c(-c2cc3ccc(Cl)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-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate?

The InChIKey is AYLBWBCDTZSSJQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H34ClFN6O3/c1-17-23-9-7-20(28(39)36-15-21(32)12-22(16-36)33-29(40)41-30(2,3)4)14-38(23)35-26(17)24-11-19-8-10-25(31)34-27(19)37(24)13-18-5-6-18/h7-11,14,18,21-22H,5-6,12-13,15-16H2,1-4H3,(H,33,40)/t21-,22-/m1/s1.

What are the key properties of tert-butyl N-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)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-[6-chloro-1-(cyclopropylmethyl)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 581.09 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,5R)-1-[2-[6-chloro-1-(cyclopropylmethyl)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 156829145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).