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

C30H31ClF2N6O5 — CID 155046682

IUPACN-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-(1,3-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)C3OCCCO3)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C30H31ClF2N6O5/c1-3-38-24(17-42-16-19-9-5-4-6-10-19)37-39(30(38)41)27-23(33)15-20(28(40)35-25-21(31)11-7-12-22(25)32)26(36-27)34-18(2)29-43-13-8-14-44-29/h4-7,9-12,15,18,29H,3,8,13-14,16-17H2,1-2H3,(H,34,36)(H,35,40)/t18-/m0/s1
InChIKeyQGNSIEIIFLTIIL-SFHVURJKSA-N
MW629.06 g/mol
LogP4.91
Rot. Bonds11

About N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-(1,3-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-(1,3-dioxan-2-yl)ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide (PubChem CID 155046682) 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-(1,3-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-(1,3-dioxan-2-yl)ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide
PubChem CID155046682
Molecular FormulaC30H31ClF2N6O5
Molecular Weight629.06 g/mol
Exact Mass628.20
IUPAC NameN-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-(1,3-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)C3OCCCO3)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C30H31ClF2N6O5/c1-3-38-24(17-42-16-19-9-5-4-6-10-19)37-39(30(38)41)27-23(33)15-20(28(40)35-25-21(31)11-7-12-22(25)32)26(36-27)34-18(2)29-43-13-8-14-44-29/h4-7,9-12,15,18,29H,3,8,13-14,16-17H2,1-2H3,(H,34,36)(H,35,40)/t18-/m0/s1
InChIKeyQGNSIEIIFLTIIL-SFHVURJKSA-N
XLogP4.91
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 ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-(1,3-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-(1,3-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-(1,3-dioxan-2-yl)ethyl]amino]-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoropyridine-3-carboxamide (CID 155046682) is N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-(1,3-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-(1,3-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-(1,3-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)C3OCCCO3)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-(1,3-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 QGNSIEIIFLTIIL-SFHVURJKSA-N. The full InChI is InChI=1S/C30H31ClF2N6O5/c1-3-38-24(17-42-16-19-9-5-4-6-10-19)37-39(30(38)41)27-23(33)15-20(28(40)35-25-21(31)11-7-12-22(25)32)26(36-27)34-18(2)29-43-13-8-14-44-29/h4-7,9-12,15,18,29H,3,8,13-14,16-17H2,1-2H3,(H,34,36)(H,35,40)/t18-/m0/s1.
What are the key properties of N-(2-chloro-6-fluorophenyl)-2-[[(1S)-1-(1,3-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-(1,3-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 4.91, 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-(1,3-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 155046682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).