(3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one

C29H29F4N7O2 — CID 168890909

IUPAC(3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one
SMILESCCn1cc(-c2cc(Cn3ccnc3C)cc3c2OC[C@H](Cc2ccc(F)c(N4CC(N)C4)n2)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C29H29F4N7O2/c1-3-40-14-23(27(37-40)29(31,32)33)21-8-17(11-38-7-6-35-16(38)2)9-22-25(41)18(15-42-26(21)22)10-20-4-5-24(30)28(36-20)39-12-19(34)13-39/h4-9,14,18-19H,3,10-13,15,34H2,1-2H3/t18-/m0/s1
InChIKeyKAWCLROKVCTJNR-SFHVURJKSA-N
MW583.59 g/mol
LogP4.26
Rot. Bonds7

About (3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one

(3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one (PubChem CID 168890909) has the molecular formula C29H29F4N7O2 and a molecular weight of 583.59 g/mol. Its IUPAC name is (3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one
PubChem CID168890909
Molecular FormulaC29H29F4N7O2
Molecular Weight583.59 g/mol
Exact Mass583.23
IUPAC Name(3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one
SMILESCCn1cc(-c2cc(Cn3ccnc3C)cc3c2OC[C@H](Cc2ccc(F)c(N4CC(N)C4)n2)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C29H29F4N7O2/c1-3-40-14-23(27(37-40)29(31,32)33)21-8-17(11-38-7-6-35-16(38)2)9-22-25(41)18(15-42-26(21)22)10-20-4-5-24(30)28(36-20)39-12-19(34)13-39/h4-9,14,18-19H,3,10-13,15,34H2,1-2H3/t18-/m0/s1
InChIKeyKAWCLROKVCTJNR-SFHVURJKSA-N
XLogP4.26
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one (CID 168890909) is (3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one is CCn1cc(-c2cc(Cn3ccnc3C)cc3c2OC[C@H](Cc2ccc(F)c(N4CC(N)C4)n2)C3=O)c(C(F)(F)F)n1.
What is the InChIKey of (3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one?
The InChIKey is KAWCLROKVCTJNR-SFHVURJKSA-N. The full InChI is InChI=1S/C29H29F4N7O2/c1-3-40-14-23(27(37-40)29(31,32)33)21-8-17(11-38-7-6-35-16(38)2)9-22-25(41)18(15-42-26(21)22)10-20-4-5-24(30)28(36-20)39-12-19(34)13-39/h4-9,14,18-19H,3,10-13,15,34H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one?
(3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one has a molecular weight of 583.59 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-(3-aminoazetidin-1-yl)-5-fluoro-2-pyridinyl]methyl]-8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-6-[(2-methylimidazol-1-yl)methyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 168890909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).