2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

C19H27N5O2 — CID 118039090

IUPAC2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(NC3CCCCC3)n2)C1
InChIInChI=1S/C19H27N5O2/c1-2-17(25)21-14-10-11-24(12-14)16-9-8-15(18(20)26)19(23-16)22-13-6-4-3-5-7-13/h2,8-9,13-14H,1,3-7,10-12H2,(H2,20,26)(H,21,25)(H,22,23)/t14-/m0/s1
InChIKeyKVMKVVKCTSLERB-AWEZNQCLSA-N
MW357.46 g/mol
LogP1.81
Rot. Bonds6

About 2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118039090) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118039090
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(NC3CCCCC3)n2)C1
InChIInChI=1S/C19H27N5O2/c1-2-17(25)21-14-10-11-24(12-14)16-9-8-15(18(20)26)19(23-16)22-13-6-4-3-5-7-13/h2,8-9,13-14H,1,3-7,10-12H2,(H2,20,26)(H,21,25)(H,22,23)/t14-/m0/s1
InChIKeyKVMKVVKCTSLERB-AWEZNQCLSA-N
XLogP1.81
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 118038376
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CID 136044403
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CID 146592641
N-methyl-N-[(3S)-1-[6-(2-methylbutan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
CID 146637370
N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 118039090) is 2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(NC3CCCCC3)n2)C1.
What is the InChIKey of 2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is KVMKVVKCTSLERB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-2-17(25)21-14-10-11-24(12-14)16-9-8-15(18(20)26)19(23-16)22-13-6-4-3-5-7-13/h2,8-9,13-14H,1,3-7,10-12H2,(H2,20,26)(H,21,25)(H,22,23)/t14-/m0/s1.
What are the key properties of 2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 357.46 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118039090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).