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

C25H25F2N7O3 — CID 139413895

IUPACN-[4-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-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](N)C[C@H]2CO)n1
InChIInChI=1S/C25H25F2N7O3/c1-33-22-15(10-30-33)23(34-11-13(28)8-14(34)12-35)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/h3-7,9-10,13-14,35H,8,11-12,28H2,1-2H3,(H,32,36)/t13-,14-/m0/s1
InChIKeyHUAPVUVLSXALII-KBPBESRZSA-N
MW509.52 g/mol
LogP2.47
Rot. Bonds6

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

N-[4-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139413895) has the molecular formula C25H25F2N7O3 and a molecular weight of 509.52 g/mol. Its IUPAC name is N-[4-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139413895
Molecular FormulaC25H25F2N7O3
Molecular Weight509.52 g/mol
Exact Mass509.20
IUPAC NameN-[4-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-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](N)C[C@H]2CO)n1
InChIInChI=1S/C25H25F2N7O3/c1-33-22-15(10-30-33)23(34-11-13(28)8-14(34)12-35)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/h3-7,9-10,13-14,35H,8,11-12,28H2,1-2H3,(H,32,36)/t13-,14-/m0/s1
InChIKeyHUAPVUVLSXALII-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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139413895) is N-[4-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-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)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-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](N)C[C@H]2CO)n1.
What is the InChIKey of N-[4-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is HUAPVUVLSXALII-KBPBESRZSA-N. The full InChI is InChI=1S/C25H25F2N7O3/c1-33-22-15(10-30-33)23(34-11-13(28)8-14(34)12-35)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/h3-7,9-10,13-14,35H,8,11-12,28H2,1-2H3,(H,32,36)/t13-,14-/m0/s1.
What are the key properties of N-[4-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[4-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-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)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139413895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).