(1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide

C18H25FN4O — CID 129337522

IUPAC(1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C18H25FN4O/c1-22(18(24)15-5-3-2-4-6-15)12-17-7-16(19)11-23(17)10-14-8-20-13-21-9-14/h2-3,8-9,13,15-17H,4-7,10-12H2,1H3/t15-,16+,17+/m1/s1
InChIKeyLTRSWQCNTLEJFL-IKGGRYGDSA-N
MW332.42 g/mol
LogP2.20
Rot. Bonds5

About (1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide

(1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide (PubChem CID 129337522) has the molecular formula C18H25FN4O and a molecular weight of 332.42 g/mol. Its IUPAC name is (1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide
PubChem CID129337522
Molecular FormulaC18H25FN4O
Molecular Weight332.42 g/mol
Exact Mass332.20
IUPAC Name(1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C18H25FN4O/c1-22(18(24)15-5-3-2-4-6-15)12-17-7-16(19)11-23(17)10-14-8-20-13-21-9-14/h2-3,8-9,13,15-17H,4-7,10-12H2,1H3/t15-,16+,17+/m1/s1
InChIKeyLTRSWQCNTLEJFL-IKGGRYGDSA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide (CID 129337522) is (1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide is CN(C[C@@H]1C[C@H](F)CN1Cc1cncnc1)C(=O)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?
The InChIKey is LTRSWQCNTLEJFL-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H25FN4O/c1-22(18(24)15-5-3-2-4-6-15)12-17-7-16(19)11-23(17)10-14-8-20-13-21-9-14/h2-3,8-9,13,15-17H,4-7,10-12H2,1H3/t15-,16+,17+/m1/s1.
What are the key properties of (1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide?
(1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 332.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-N-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 129337522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).