N-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C25H25F2N7O3 — CID 139413881

IUPACN-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H](O)C[C@H]2CN)n1
InChIInChI=1S/C25H25F2N7O3/c1-33-22-15(11-30-33)23(34-12-14(35)8-13(34)10-28)19(9-17(22)27)32-25(36)18-6-7-29-24(31-18)21-16(26)4-3-5-20(21)37-2/h3-7,9,11,13-14,35H,8,10,12,28H2,1-2H3,(H,32,36)/t13-,14-/m0/s1
InChIKeyOHKSBENCBXMGAT-KBPBESRZSA-N
MW509.52 g/mol
LogP2.47
Rot. Bonds6

About N-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139413881) has the molecular formula C25H25F2N7O3 and a molecular weight of 509.52 g/mol. Its IUPAC name is N-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139413881
Molecular FormulaC25H25F2N7O3
Molecular Weight509.52 g/mol
Exact Mass509.20
IUPAC NameN-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H](O)C[C@H]2CN)n1
InChIInChI=1S/C25H25F2N7O3/c1-33-22-15(11-30-33)23(34-12-14(35)8-13(34)10-28)19(9-17(22)27)32-25(36)18-6-7-29-24(31-18)21-16(26)4-3-5-20(21)37-2/h3-7,9,11,13-14,35H,8,10,12,28H2,1-2H3,(H,32,36)/t13-,14-/m0/s1
InChIKeyOHKSBENCBXMGAT-KBPBESRZSA-N
XLogP2.47
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139413881) is N-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H](O)C[C@H]2CN)n1.
What is the InChIKey of N-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is OHKSBENCBXMGAT-KBPBESRZSA-N. The full InChI is InChI=1S/C25H25F2N7O3/c1-33-22-15(11-30-33)23(34-12-14(35)8-13(34)10-28)19(9-17(22)27)32-25(36)18-6-7-29-24(31-18)21-16(26)4-3-5-20(21)37-2/h3-7,9,11,13-14,35H,8,10,12,28H2,1-2H3,(H,32,36)/t13-,14-/m0/s1.
What are the key properties of N-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 509.52 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139413881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).