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

C16H21FN4O — CID 129006488

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]cyclopentene-1-carboxamide
SMILESO=C(NC[C@@H]1C[C@H](F)CN1Cc1ncccn1)C1=CCCC1
InChIInChI=1S/C16H21FN4O/c17-13-8-14(9-20-16(22)12-4-1-2-5-12)21(10-13)11-15-18-6-3-7-19-15/h3-4,6-7,13-14H,1-2,5,8-11H2,(H,20,22)/t13-,14-/m0/s1
InChIKeyMGTZQGFJIPVMHE-KBPBESRZSA-N
MW304.37 g/mol
LogP1.62
Rot. Bonds5

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

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]cyclopentene-1-carboxamide (PubChem CID 129006488) has the molecular formula C16H21FN4O and a molecular weight of 304.37 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]cyclopentene-1-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]cyclopentene-1-carboxamide
PubChem CID129006488
Molecular FormulaC16H21FN4O
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]cyclopentene-1-carboxamide
SMILESO=C(NC[C@@H]1C[C@H](F)CN1Cc1ncccn1)C1=CCCC1
InChIInChI=1S/C16H21FN4O/c17-13-8-14(9-20-16(22)12-4-1-2-5-12)21(10-13)11-15-18-6-3-7-19-15/h3-4,6-7,13-14H,1-2,5,8-11H2,(H,20,22)/t13-,14-/m0/s1
InChIKeyMGTZQGFJIPVMHE-KBPBESRZSA-N
XLogP1.62
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]cyclopentene-1-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]cyclopentene-1-carboxamide (CID 129006488) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]cyclopentene-1-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]cyclopentene-1-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]cyclopentene-1-carboxamide is O=C(NC[C@@H]1C[C@H](F)CN1Cc1ncccn1)C1=CCCC1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]cyclopentene-1-carboxamide?
The InChIKey is MGTZQGFJIPVMHE-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21FN4O/c17-13-8-14(9-20-16(22)12-4-1-2-5-12)21(10-13)11-15-18-6-3-7-19-15/h3-4,6-7,13-14H,1-2,5,8-11H2,(H,20,22)/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]cyclopentene-1-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]methyl]cyclopentene-1-carboxamide has a molecular weight of 304.37 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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]cyclopentene-1-carboxamide is sourced from PubChem (CID 129006488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).