[(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate

C19H17ClF3N5O3 — CID 129172374

IUPAC[(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
SMILES[H]/N=C(\N)OCC(F)(F)[C@@H](C)c1nc(NC(=O)c2ncc(C#CCO)cc2Cl)ccc1F
InChIInChI=1S/C19H17ClF3N5O3/c1-10(19(22,23)9-31-18(24)25)15-13(21)4-5-14(27-15)28-17(30)16-12(20)7-11(8-26-16)3-2-6-29/h4-5,7-8,10,29H,6,9H2,1H3,(H3,24,25)(H,27,28,30)/t10-/m0/s1
InChIKeyDOOWSOQEBAOBTM-JTQLQIEISA-N
MW455.82 g/mol
LogP2.51
Rot. Bonds6

About [(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate

[(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate (PubChem CID 129172374) has the molecular formula C19H17ClF3N5O3 and a molecular weight of 455.82 g/mol. Its IUPAC name is [(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate.

Molecular Properties

Compound Name[(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
PubChem CID129172374
Molecular FormulaC19H17ClF3N5O3
Molecular Weight455.82 g/mol
Exact Mass455.10
IUPAC Name[(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
SMILES[H]/N=C(\N)OCC(F)(F)[C@@H](C)c1nc(NC(=O)c2ncc(C#CCO)cc2Cl)ccc1F
InChIInChI=1S/C19H17ClF3N5O3/c1-10(19(22,23)9-31-18(24)25)15-13(21)4-5-14(27-15)28-17(30)16-12(20)7-11(8-26-16)3-2-6-29/h4-5,7-8,10,29H,6,9H2,1H3,(H3,24,25)(H,27,28,30)/t10-/m0/s1
InChIKeyDOOWSOQEBAOBTM-JTQLQIEISA-N
XLogP2.51
TPSA134.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.82
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-[6-[[3-chloro-5-(2,2-difluoroethoxy)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
CID 129172355
[(3S)-3-[6-[[3-amino-5-(difluoromethyl)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
CID 129172349
[(3S)-3-[6-[[3-amino-5-(fluoromethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate
CID 129172327
[(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate
CID 129172275
N-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-(3-methoxyprop-1-ynyl)pyridine-2-carboxamide
CID 71529373
N-[6-[[[(2R)-1-amino-2-ethoxy-3,3,3-trifluoro-2-methylpropylidene]amino]methyl]-5-fluoro-2-pyridinyl]-3,5-dichloropyridine-2-carboxamide
CID 88602760
2-[6-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]ethyl N'-methylcarbamimidate
CID 139564340
5-(3-hydroxyprop-1-ynyl)-N-(5-methyl-1,2-oxazol-3-yl)pyridine-2-carboxamide
CID 62958428
[3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate
CID 118368954
N-[6-(2-amino-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 78060282
N-[6-[(4R)-2-amino-5,5-difluoro-4,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 118580074
2,5-difluoro-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzamide
CID 102821008

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
The IUPAC name of [(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate (CID 129172374) is [(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate.
What is the SMILES notation for [(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
The canonical SMILES for [(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate is [H]/N=C(\N)OCC(F)(F)[C@@H](C)c1nc(NC(=O)c2ncc(C#CCO)cc2Cl)ccc1F.
What is the InChIKey of [(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
The InChIKey is DOOWSOQEBAOBTM-JTQLQIEISA-N. The full InChI is InChI=1S/C19H17ClF3N5O3/c1-10(19(22,23)9-31-18(24)25)15-13(21)4-5-14(27-15)28-17(30)16-12(20)7-11(8-26-16)3-2-6-29/h4-5,7-8,10,29H,6,9H2,1H3,(H3,24,25)(H,27,28,30)/t10-/m0/s1.
What are the key properties of [(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate?
[(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate has a molecular weight of 455.82 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[6-[[3-chloro-5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluorobutyl] carbamimidate is sourced from PubChem (CID 129172374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).