N-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide

C26H25FN6O3 — CID 118662739

IUPACN-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide
SMILESCC(O)c1ccc(F)c(-c2cnc(-n3nc(C4CC4)c4ccc(C(=O)N(C)CC(N)=O)cc43)nc2)c1
InChIInChI=1S/C26H25FN6O3/c1-14(34)16-6-8-21(27)20(9-16)18-11-29-26(30-12-18)33-22-10-17(25(36)32(2)13-23(28)35)5-7-19(22)24(31-33)15-3-4-15/h5-12,14-15,34H,3-4,13H2,1-2H3,(H2,28,35)
InChIKeyPNSFBOITMLEQRD-UHFFFAOYSA-N
MW488.52 g/mol
LogP3.11
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide

N-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide (PubChem CID 118662739) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide
PubChem CID118662739
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC NameN-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide
SMILESCC(O)c1ccc(F)c(-c2cnc(-n3nc(C4CC4)c4ccc(C(=O)N(C)CC(N)=O)cc43)nc2)c1
InChIInChI=1S/C26H25FN6O3/c1-14(34)16-6-8-21(27)20(9-16)18-11-29-26(30-12-18)33-22-10-17(25(36)32(2)13-23(28)35)5-7-19(22)24(31-33)15-3-4-15/h5-12,14-15,34H,3-4,13H2,1-2H3,(H2,28,35)
InChIKeyPNSFBOITMLEQRD-UHFFFAOYSA-N
XLogP3.11
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide (CID 118662739) is N-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide is CC(O)c1ccc(F)c(-c2cnc(-n3nc(C4CC4)c4ccc(C(=O)N(C)CC(N)=O)cc43)nc2)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide?
The InChIKey is PNSFBOITMLEQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-14(34)16-6-8-21(27)20(9-16)18-11-29-26(30-12-18)33-22-10-17(25(36)32(2)13-23(28)35)5-7-19(22)24(31-33)15-3-4-15/h5-12,14-15,34H,3-4,13H2,1-2H3,(H2,28,35).
What are the key properties of N-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide?
N-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide has a molecular weight of 488.52 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-cyclopropyl-1-[5-[2-fluoro-5-(1-hydroxyethyl)phenyl]pyrimidin-2-yl]-N-methylindazole-6-carboxamide is sourced from PubChem (CID 118662739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).