N-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

C24H21Cl2F4N7O4 — CID 154642192

IUPACN-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
SMILESCCn1c(COCc2ccccc2)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)n[nH]c3Cl)cc2F)c1=O
InChIInChI=1S/C24H21Cl2F4N7O4/c1-3-36-16(11-40-10-13-7-5-4-6-8-13)35-37(23(36)39)20-15(27)9-14(22(32-20)41-12(2)24(28,29)30)21(38)31-17-18(25)33-34-19(17)26/h4-9,12H,3,10-11H2,1-2H3,(H,31,38)(H,33,34)/t12-/m0/s1
InChIKeyCDYMPYYLTZQWRZ-LBPRGKRZSA-N
MW618.38 g/mol
LogP4.92
Rot. Bonds10

About N-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

N-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642192) has the molecular formula C24H21Cl2F4N7O4 and a molecular weight of 618.38 g/mol. Its IUPAC name is N-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
PubChem CID154642192
Molecular FormulaC24H21Cl2F4N7O4
Molecular Weight618.38 g/mol
Exact Mass617.10
IUPAC NameN-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
SMILESCCn1c(COCc2ccccc2)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)n[nH]c3Cl)cc2F)c1=O
InChIInChI=1S/C24H21Cl2F4N7O4/c1-3-36-16(11-40-10-13-7-5-4-6-8-13)35-37(23(36)39)20-15(27)9-14(22(32-20)41-12(2)24(28,29)30)21(38)31-17-18(25)33-34-19(17)26/h4-9,12H,3,10-11H2,1-2H3,(H,31,38)(H,33,34)/t12-/m0/s1
InChIKeyCDYMPYYLTZQWRZ-LBPRGKRZSA-N
XLogP4.92
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.38
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of N-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642192) is N-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for N-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is CCn1c(COCc2ccccc2)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)n[nH]c3Cl)cc2F)c1=O.
What is the InChIKey of N-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is CDYMPYYLTZQWRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H21Cl2F4N7O4/c1-3-36-16(11-40-10-13-7-5-4-6-8-13)35-37(23(36)39)20-15(27)9-14(22(32-20)41-12(2)24(28,29)30)21(38)31-17-18(25)33-34-19(17)26/h4-9,12H,3,10-11H2,1-2H3,(H,31,38)(H,33,34)/t12-/m0/s1.
What are the key properties of N-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?
N-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 618.38 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-1H-pyrazol-4-yl)-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).