[(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate

C19H18ClF6N5O3 — CID 129172275

IUPAC[(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate
SMILES[H]/N=C(\N)OCC(F)(F)[C@@H](CCOC)c1nc(NC(=O)c2ncc(C(F)(F)F)cc2Cl)ccc1F
InChIInChI=1S/C19H18ClF6N5O3/c1-33-5-4-10(18(22,23)8-34-17(27)28)14-12(21)2-3-13(30-14)31-16(32)15-11(20)6-9(7-29-15)19(24,25)26/h2-3,6-7,10H,4-5,8H2,1H3,(H3,27,28)(H,30,31,32)/t10-/m0/s1
InChIKeyJRVSDCHADWPLGH-JTQLQIEISA-N
MW513.83 g/mol
LogP4.21
Rot. Bonds9

About [(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate

[(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate (PubChem CID 129172275) has the molecular formula C19H18ClF6N5O3 and a molecular weight of 513.83 g/mol. Its IUPAC name is [(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate.

Molecular Properties

Compound Name[(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate
PubChem CID129172275
Molecular FormulaC19H18ClF6N5O3
Molecular Weight513.83 g/mol
Exact Mass513.10
IUPAC Name[(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate
SMILES[H]/N=C(\N)OCC(F)(F)[C@@H](CCOC)c1nc(NC(=O)c2ncc(C(F)(F)F)cc2Cl)ccc1F
InChIInChI=1S/C19H18ClF6N5O3/c1-33-5-4-10(18(22,23)8-34-17(27)28)14-12(21)2-3-13(30-14)31-16(32)15-11(20)6-9(7-29-15)19(24,25)26/h2-3,6-7,10H,4-5,8H2,1H3,(H3,27,28)(H,30,31,32)/t10-/m0/s1
InChIKeyJRVSDCHADWPLGH-JTQLQIEISA-N
XLogP4.21
TPSA123.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.83
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate?
The IUPAC name of [(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate (CID 129172275) is [(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate.
What is the SMILES notation for [(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate?
The canonical SMILES for [(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate is [H]/N=C(\N)OCC(F)(F)[C@@H](CCOC)c1nc(NC(=O)c2ncc(C(F)(F)F)cc2Cl)ccc1F.
What is the InChIKey of [(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate?
The InChIKey is JRVSDCHADWPLGH-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18ClF6N5O3/c1-33-5-4-10(18(22,23)8-34-17(27)28)14-12(21)2-3-13(30-14)31-16(32)15-11(20)6-9(7-29-15)19(24,25)26/h2-3,6-7,10H,4-5,8H2,1H3,(H3,27,28)(H,30,31,32)/t10-/m0/s1.
What are the key properties of [(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate?
[(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate has a molecular weight of 513.83 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[6-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-2,2-difluoro-5-methoxypentyl] carbamimidate is sourced from PubChem (CID 129172275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).