6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide

C18H18FN3O2 — CID 99828598

IUPAC6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(N[C@@H](C)[C@H](O)c2ccc(F)cc2)nc1
InChIInChI=1S/C18H18FN3O2/c1-3-10-20-18(24)14-6-9-16(21-11-14)22-12(2)17(23)13-4-7-15(19)8-5-13/h1,4-9,11-12,17,23H,10H2,2H3,(H,20,24)(H,21,22)/t12-,17-/m0/s1
InChIKeyVVEJTBDJJAENED-SJCJKPOMSA-N
MW327.36 g/mol
LogP2.12
Rot. Bonds6

About 6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide

6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide (PubChem CID 99828598) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
PubChem CID99828598
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(N[C@@H](C)[C@H](O)c2ccc(F)cc2)nc1
InChIInChI=1S/C18H18FN3O2/c1-3-10-20-18(24)14-6-9-16(21-11-14)22-12(2)17(23)13-4-7-15(19)8-5-13/h1,4-9,11-12,17,23H,10H2,2H3,(H,20,24)(H,21,22)/t12-,17-/m0/s1
InChIKeyVVEJTBDJJAENED-SJCJKPOMSA-N
XLogP2.12
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-3-pyridinyl]ethanone
CID 91651075
(2R)-2-[[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]amino]propanoic acid
CID 122049964
N-prop-2-ynyl-6-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyridine-3-carboxamide
CID 133327135
4-(18F)fluoro-N-prop-2-ynyl(18F)benzamide
CID 87412012
(1S,2S)-1-(4-fluorophenyl)-2-[(5-nitro-2-pyridinyl)amino]propan-1-ol
CID 95624699
6-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133430962
6-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133316628
6-(cyclopent-3-en-1-ylamino)-N-prop-2-ynylpyridine-3-carboxamide
CID 133362088
6-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133477137
1-(4-fluorophenyl)-2-(pyrazin-2-ylamino)propan-1-ol
CID 86805519
4-fluoro-N-[5-(propan-2-ylamino)-2-pyridinyl]benzamide
CID 113023565
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-6-methylsulfanylpyridine-3-carboxamide
CID 110929854

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
The IUPAC name of 6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide (CID 99828598) is 6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
The canonical SMILES for 6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide is C#CCNC(=O)c1ccc(N[C@@H](C)[C@H](O)c2ccc(F)cc2)nc1.
What is the InChIKey of 6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
The InChIKey is VVEJTBDJJAENED-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-3-10-20-18(24)14-6-9-16(21-11-14)22-12(2)17(23)13-4-7-15(19)8-5-13/h1,4-9,11-12,17,23H,10H2,2H3,(H,20,24)(H,21,22)/t12-,17-/m0/s1.
What are the key properties of 6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide has a molecular weight of 327.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide is sourced from PubChem (CID 99828598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).