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

C23H23F2N5O3 — CID 139446226

IUPACN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2C[C@@H](N)C[C@H]2CO)n1
InChIInChI=1S/C23H23F2N5O3/c1-33-20-4-2-3-16(25)21(20)22-27-8-7-17(28-22)23(32)29-18-9-13(24)5-6-19(18)30-11-14(26)10-15(30)12-31/h2-9,14-15,31H,10-12,26H2,1H3,(H,29,32)/t14-,15-/m0/s1
InChIKeySUBYPZBREZXPCW-GJZGRUSLSA-N
MW455.47 g/mol
LogP2.58
Rot. Bonds6

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

N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139446226) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139446226
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC NameN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2C[C@@H](N)C[C@H]2CO)n1
InChIInChI=1S/C23H23F2N5O3/c1-33-20-4-2-3-16(25)21(20)22-27-8-7-17(28-22)23(32)29-18-9-13(24)5-6-19(18)30-11-14(26)10-15(30)12-31/h2-9,14-15,31H,10-12,26H2,1H3,(H,29,32)/t14-,15-/m0/s1
InChIKeySUBYPZBREZXPCW-GJZGRUSLSA-N
XLogP2.58
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139446226) is N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2C[C@@H](N)C[C@H]2CO)n1.
What is the InChIKey of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is SUBYPZBREZXPCW-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-33-20-4-2-3-16(25)21(20)22-27-8-7-17(28-22)23(32)29-18-9-13(24)5-6-19(18)30-11-14(26)10-15(30)12-31/h2-9,14-15,31H,10-12,26H2,1H3,(H,29,32)/t14-,15-/m0/s1.
What are the key properties of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139446226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).