N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide

C17H24FN7O — CID 128994043

IUPACN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide
SMILESCCc1cc(C(=O)NC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)n[nH]1
InChIInChI=1S/C17H24FN7O/c1-4-12-8-14(23-22-12)16(26)20-9-13-7-11(18)10-25(13)15-5-6-19-17(21-15)24(2)3/h5-6,8,11,13H,4,7,9-10H2,1-3H3,(H,20,26)(H,22,23)/t11-,13-/m0/s1
InChIKeyKLHXECMRTFIUPA-AAEUAGOBSA-N
MW361.43 g/mol
LogP1.17
Rot. Bonds6

About N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide

N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide (PubChem CID 128994043) has the molecular formula C17H24FN7O and a molecular weight of 361.43 g/mol. Its IUPAC name is N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide
PubChem CID128994043
Molecular FormulaC17H24FN7O
Molecular Weight361.43 g/mol
Exact Mass361.20
IUPAC NameN-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide
SMILESCCc1cc(C(=O)NC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)n[nH]1
InChIInChI=1S/C17H24FN7O/c1-4-12-8-14(23-22-12)16(26)20-9-13-7-11(18)10-25(13)15-5-6-19-17(21-15)24(2)3/h5-6,8,11,13H,4,7,9-10H2,1-3H3,(H,20,26)(H,22,23)/t11-,13-/m0/s1
InChIKeyKLHXECMRTFIUPA-AAEUAGOBSA-N
XLogP1.17
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-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-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide (CID 128994043) is N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide is CCc1cc(C(=O)NC[C@@H]2C[C@H](F)CN2c2ccnc(N(C)C)n2)n[nH]1.
What is the InChIKey of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide?
The InChIKey is KLHXECMRTFIUPA-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H24FN7O/c1-4-12-8-14(23-22-12)16(26)20-9-13-7-11(18)10-25(13)15-5-6-19-17(21-15)24(2)3/h5-6,8,11,13H,4,7,9-10H2,1-3H3,(H,20,26)(H,22,23)/t11-,13-/m0/s1.
What are the key properties of N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide?
N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide has a molecular weight of 361.43 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl]-5-ethyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 128994043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).