(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 130191152) has the molecular formula C25H22ClFN8O3 and a molecular weight of 536.96 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID	130191152
Molecular Formula	C25H22ClFN8O3
Molecular Weight	536.96 g/mol
Exact Mass	536.15
IUPAC Name	(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILES	CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(Nc3cncnc3)cc12
InChI	InChI=1S/C25H22ClFN8O3/c1-14(36)24-18-8-16(30-17-9-28-13-29-10-17)5-6-19(18)35(33-24)12-23(37)34-11-15(27)7-20(34)25(38)32-22-4-2-3-21(26)31-22/h2-6,8-10,13,15,20,30H,7,11-12H2,1H3,(H,31,32,38)/t15-,20+/m1/s1
InChIKey	CEEJEBNYJQTHHK-QRWLVFNGSA-N
XLogP	3.40
TPSA	135.00 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.96
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 130191152) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(Nc3cncnc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is CEEJEBNYJQTHHK-QRWLVFNGSA-N. The full InChI is InChI=1S/C25H22ClFN8O3/c1-14(36)24-18-8-16(30-17-9-28-13-29-10-17)5-6-19(18)35(33-24)12-23(37)34-11-15(27)7-20(34)25(38)32-22-4-2-3-21(26)31-22/h2-6,8-10,13,15,20,30H,7,11-12H2,1H3,(H,31,32,38)/t15-,20+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 536.96 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indazol-1-yl]acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 130191152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).