N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide

C30H31ClF2N6O5 — CID 155046683

IUPACN-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide
SMILESCCn1c(COCc2ccccc2)nn(-c2nc(N[C@@H](C)[C@H]3COCCO3)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C30H31ClF2N6O5/c1-3-38-25(17-43-15-19-8-5-4-6-9-19)37-39(30(38)41)28-23(33)14-20(29(40)35-26-21(31)10-7-11-22(26)32)27(36-28)34-18(2)24-16-42-12-13-44-24/h4-11,14,18,24H,3,12-13,15-17H2,1-2H3,(H,34,36)(H,35,40)/t18-,24+/m0/s1
InChIKeyIWJGACKCCQBTRA-MHECFPHRSA-N
MW629.06 g/mol
LogP4.57
Rot. Bonds11

About N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide

N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide (PubChem CID 155046683) has the molecular formula C30H31ClF2N6O5 and a molecular weight of 629.06 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide
PubChem CID155046683
Molecular FormulaC30H31ClF2N6O5
Molecular Weight629.06 g/mol
Exact Mass628.20
IUPAC NameN-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide
SMILESCCn1c(COCc2ccccc2)nn(-c2nc(N[C@@H](C)[C@H]3COCCO3)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C30H31ClF2N6O5/c1-3-38-25(17-43-15-19-8-5-4-6-9-19)37-39(30(38)41)28-23(33)14-20(29(40)35-26-21(31)10-7-11-22(26)32)27(36-28)34-18(2)24-16-42-12-13-44-24/h4-11,14,18,24H,3,12-13,15-17H2,1-2H3,(H,34,36)(H,35,40)/t18-,24+/m0/s1
InChIKeyIWJGACKCCQBTRA-MHECFPHRSA-N
XLogP4.57
TPSA121.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.06
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide?
The IUPAC name of N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide (CID 155046683) is N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide is CCn1c(COCc2ccccc2)nn(-c2nc(N[C@@H](C)[C@H]3COCCO3)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide?
The InChIKey is IWJGACKCCQBTRA-MHECFPHRSA-N. The full InChI is InChI=1S/C30H31ClF2N6O5/c1-3-38-25(17-43-15-19-8-5-4-6-9-19)37-39(30(38)41)28-23(33)14-20(29(40)35-26-21(31)10-7-11-22(26)32)27(36-28)34-18(2)24-16-42-12-13-44-24/h4-11,14,18,24H,3,12-13,15-17H2,1-2H3,(H,34,36)(H,35,40)/t18-,24+/m0/s1.
What are the key properties of N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide?
N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide has a molecular weight of 629.06 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-[(2S)-1,4-dioxan-2-yl]ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 155046683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).