KGQPFBGJPIPAGJ-NSHDSACASA-N

Name: KGQPFBGJPIPAGJ-NSHDSACASA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₁₉ClF₂N₆OS — CID 121414415

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

SMILESCN(CC(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1

InChIInChI=1S/C21H19ClF2N6OS/c1-29(9-17(23)24)21(31)11-2-3-13-16(6-11)32-20-18(13)19(25-10-26-20)28-15-7-12-4-5-27-30(12)8-14(15)22/h4-5,7-8,10-11,17H,2-3,6,9H2,1H3,(H,25,26,28)/t11-/m0/s1

InChIKeyKGQPFBGJPIPAGJ-NSHDSACASA-N

MW476.94 g/mol

LogP4.56

Rot. Bonds5

About KGQPFBGJPIPAGJ-NSHDSACASA-N

KGQPFBGJPIPAGJ-NSHDSACASA-N (PubChem CID 121414415) has the molecular formula C₂₁H₁₉ClF₂N₆OS and a molecular weight of 476.94 g/mol. Its IUPAC name is (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name	KGQPFBGJPIPAGJ-NSHDSACASA-N
PubChem CID	121414415
Molecular Formula	C₂₁H₁₉ClF₂N₆OS
Molecular Weight	476.94 g/mol
Exact Mass	476.10
IUPAC Name	(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILES	CN(CC(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
InChI	InChI=1S/C21H19ClF2N6OS/c1-29(9-17(23)24)21(31)11-2-3-13-16(6-11)32-20-18(13)19(25-10-26-20)28-15-7-12-4-5-27-30(12)8-14(15)22/h4-5,7-8,10-11,17H,2-3,6,9H2,1H3,(H,25,26,28)/t11-/m0/s1
InChIKey	KGQPFBGJPIPAGJ-NSHDSACASA-N
XLogP	4.56
TPSA	75.42 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.94
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of KGQPFBGJPIPAGJ-NSHDSACASA-N?

The IUPAC name of KGQPFBGJPIPAGJ-NSHDSACASA-N (CID 121414415) is (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for KGQPFBGJPIPAGJ-NSHDSACASA-N?

The canonical SMILES for KGQPFBGJPIPAGJ-NSHDSACASA-N is CN(CC(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1.

What is the InChIKey of KGQPFBGJPIPAGJ-NSHDSACASA-N?

The InChIKey is KGQPFBGJPIPAGJ-NSHDSACASA-N. The full InChI is InChI=1S/C21H19ClF2N6OS/c1-29(9-17(23)24)21(31)11-2-3-13-16(6-11)32-20-18(13)19(25-10-26-20)28-15-7-12-4-5-27-30(12)8-14(15)22/h4-5,7-8,10-11,17H,2-3,6,9H2,1H3,(H,25,26,28)/t11-/m0/s1.

What are the key properties of KGQPFBGJPIPAGJ-NSHDSACASA-N?

KGQPFBGJPIPAGJ-NSHDSACASA-N has a molecular weight of 476.94 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for KGQPFBGJPIPAGJ-NSHDSACASA-N is sourced from PubChem (CID 121414415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 121414415 — identifiers, structure, computed properties (public domain)

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