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

C30H33ClF2N6O3 — CID 175796020

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

[(3R,5R)-2-tert-butyl-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl] carbamate (PubChem CID 175796020) has the molecular formula C30H33ClF2N6O3 and a molecular weight of 599.08 g/mol. Its IUPAC name is [(3R,5R)-2-tert-butyl-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl] carbamate.

Molecular Properties

• Compound Name: [(3R,5R)-2-tert-butyl-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl] carbamate
• PubChem CID: 175796020
• Molecular Formula: C30H33ClF2N6O3
• Molecular Weight: 599.08 g/mol
• Exact Mass: 598.23
• IUPAC Name: [(3R,5R)-2-tert-butyl-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-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](OC(N)=O)C3C(C)(C)C)cc(F)c12
• InChI: InChI=1S/C30H33ClF2N6O3/c1-15-24(21-10-17-7-8-23(31)35-27(17)37(21)12-16-5-6-16)36-39-13-18(9-20(33)25(15)39)28(40)38-14-19(32)11-22(42-29(34)41)26(38)30(2,3)4/h7-10,13,16,19,22,26H,5-6,11-12,14H2,1-4H3,(H2,34,41)/t19-,22-,26?/m1/s1
• InChIKey: GAOQXXMBHLETLO-GXIDFNPISA-N
• XLogP: 5.92
• TPSA: 107.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.08
LogP ≤ 5	5.92
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 [(3R,5R)-2-tert-butyl-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl] carbamate?

The IUPAC name of [(3R,5R)-2-tert-butyl-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl] carbamate (CID 175796020) is [(3R,5R)-2-tert-butyl-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl] carbamate.

What is the SMILES notation for [(3R,5R)-2-tert-butyl-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl] carbamate?

The canonical SMILES for [(3R,5R)-2-tert-butyl-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-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](OC(N)=O)C3C(C)(C)C)cc(F)c12.

What is the InChIKey of [(3R,5R)-2-tert-butyl-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl] carbamate?

The InChIKey is GAOQXXMBHLETLO-GXIDFNPISA-N. The full InChI is InChI=1S/C30H33ClF2N6O3/c1-15-24(21-10-17-7-8-23(31)35-27(17)37(21)12-16-5-6-16)36-39-13-18(9-20(33)25(15)39)28(40)38-14-19(32)11-22(42-29(34)41)26(38)30(2,3)4/h7-10,13,16,19,22,26H,5-6,11-12,14H2,1-4H3,(H2,34,41)/t19-,22-,26?/m1/s1.

What are the key properties of [(3R,5R)-2-tert-butyl-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl] carbamate?

[(3R,5R)-2-tert-butyl-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl] carbamate has a molecular weight of 599.08 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-2-tert-butyl-1-[2-[6-chloro-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl] carbamate is sourced from PubChem (CID 175796020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).