N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide

C17H25FN4O2 — CID 129006499

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide
SMILESO=C(NC[C@@H]1C[C@H](F)CN1Cc1ncccn1)C1(O)CCCCC1
InChIInChI=1S/C17H25FN4O2/c18-13-9-14(22(11-13)12-15-19-7-4-8-20-15)10-21-16(23)17(24)5-2-1-3-6-17/h4,7-8,13-14,24H,1-3,5-6,9-12H2,(H,21,23)/t13-,14-/m0/s1
InChIKeySHKXBFPFGKBMSW-KBPBESRZSA-N
MW336.41 g/mol
LogP1.20
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide (PubChem CID 129006499) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide
PubChem CID129006499
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide
SMILESO=C(NC[C@@H]1C[C@H](F)CN1Cc1ncccn1)C1(O)CCCCC1
InChIInChI=1S/C17H25FN4O2/c18-13-9-14(22(11-13)12-15-19-7-4-8-20-15)10-21-16(23)17(24)5-2-1-3-6-17/h4,7-8,13-14,24H,1-3,5-6,9-12H2,(H,21,23)/t13-,14-/m0/s1
InChIKeySHKXBFPFGKBMSW-KBPBESRZSA-N
XLogP1.20
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-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)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide (CID 129006499) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide is O=C(NC[C@@H]1C[C@H](F)CN1Cc1ncccn1)C1(O)CCCCC1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide?
The InChIKey is SHKXBFPFGKBMSW-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25FN4O2/c18-13-9-14(22(11-13)12-15-19-7-4-8-20-15)10-21-16(23)17(24)5-2-1-3-6-17/h4,7-8,13-14,24H,1-3,5-6,9-12H2,(H,21,23)/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide has a molecular weight of 336.41 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 129006499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).