3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one

C29H29F4N5O3 — CID 172610114

IUPAC3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one
SMILESCc1cc(CN2CCO[C@H](C)C2)cc2c(=O)c(-c3cc([C@](F)(c4nncn4C)C(F)(F)F)cc(C4CC4)n3)coc12
InChIInChI=1S/C29H29F4N5O3/c1-16-8-18(13-38-6-7-40-17(2)12-38)9-21-25(39)22(14-41-26(16)21)24-11-20(10-23(35-24)19-4-5-19)28(30,29(31,32)33)27-36-34-15-37(27)3/h8-11,14-15,17,19H,4-7,12-13H2,1-3H3/t17-,28+/m1/s1
InChIKeyGCMUXTDGRADNAY-UULLZXFKSA-N
MW571.58 g/mol
LogP5.17
Rot. Bonds6

About 3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one

3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one (PubChem CID 172610114) has the molecular formula C29H29F4N5O3 and a molecular weight of 571.58 g/mol. Its IUPAC name is 3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one
PubChem CID172610114
Molecular FormulaC29H29F4N5O3
Molecular Weight571.58 g/mol
Exact Mass571.22
IUPAC Name3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one
SMILESCc1cc(CN2CCO[C@H](C)C2)cc2c(=O)c(-c3cc([C@](F)(c4nncn4C)C(F)(F)F)cc(C4CC4)n3)coc12
InChIInChI=1S/C29H29F4N5O3/c1-16-8-18(13-38-6-7-40-17(2)12-38)9-21-25(39)22(14-41-26(16)21)24-11-20(10-23(35-24)19-4-5-19)28(30,29(31,32)33)27-36-34-15-37(27)3/h8-11,14-15,17,19H,4-7,12-13H2,1-3H3/t17-,28+/m1/s1
InChIKeyGCMUXTDGRADNAY-UULLZXFKSA-N
XLogP5.17
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one?
The IUPAC name of 3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one (CID 172610114) is 3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one?
The canonical SMILES for 3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one is Cc1cc(CN2CCO[C@H](C)C2)cc2c(=O)c(-c3cc([C@](F)(c4nncn4C)C(F)(F)F)cc(C4CC4)n3)coc12.
What is the InChIKey of 3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one?
The InChIKey is GCMUXTDGRADNAY-UULLZXFKSA-N. The full InChI is InChI=1S/C29H29F4N5O3/c1-16-8-18(13-38-6-7-40-17(2)12-38)9-21-25(39)22(14-41-26(16)21)24-11-20(10-23(35-24)19-4-5-19)28(30,29(31,32)33)27-36-34-15-37(27)3/h8-11,14-15,17,19H,4-7,12-13H2,1-3H3/t17-,28+/m1/s1.
What are the key properties of 3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one?
3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one has a molecular weight of 571.58 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-cyclopropyl-4-[(1S)-1,2,2,2-tetrafluoro-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-pyridinyl]-8-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]chromen-4-one is sourced from PubChem (CID 172610114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).