2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide

C30H24F2N12O3 — CID 146521810

IUPAC2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide
SMILESO=C(COc1ccc(F)cc1F)Nc1n[nH]c(-c2ccc(Cn3cc(C4CC4C(=O)Nc4n[nH]c(-c5ccccn5)n4)cn3)cn2)n1
InChIInChI=1S/C30H24F2N12O3/c31-18-5-7-24(21(32)9-18)47-15-25(45)36-29-37-27(41-42-29)23-6-4-16(11-34-23)13-44-14-17(12-35-44)19-10-20(19)28(46)39-30-38-26(40-43-30)22-3-1-2-8-33-22/h1-9,11-12,14,19-20H,10,13,15H2,(H2,36,37,41,42,45)(H2,38,39,40,43,46)
InChIKeySMYMDPSWDFFVNN-UHFFFAOYSA-N
MW638.60 g/mol
LogP3.33
Rot. Bonds11

About 2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide

2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide (PubChem CID 146521810) has the molecular formula C30H24F2N12O3 and a molecular weight of 638.60 g/mol. Its IUPAC name is 2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide
PubChem CID146521810
Molecular FormulaC30H24F2N12O3
Molecular Weight638.60 g/mol
Exact Mass638.21
IUPAC Name2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide
SMILESO=C(COc1ccc(F)cc1F)Nc1n[nH]c(-c2ccc(Cn3cc(C4CC4C(=O)Nc4n[nH]c(-c5ccccn5)n4)cn3)cn2)n1
InChIInChI=1S/C30H24F2N12O3/c31-18-5-7-24(21(32)9-18)47-15-25(45)36-29-37-27(41-42-29)23-6-4-16(11-34-23)13-44-14-17(12-35-44)19-10-20(19)28(46)39-30-38-26(40-43-30)22-3-1-2-8-33-22/h1-9,11-12,14,19-20H,10,13,15H2,(H2,36,37,41,42,45)(H2,38,39,40,43,46)
InChIKeySMYMDPSWDFFVNN-UHFFFAOYSA-N
XLogP3.33
TPSA194.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.60
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of 2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide (CID 146521810) is 2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide is O=C(COc1ccc(F)cc1F)Nc1n[nH]c(-c2ccc(Cn3cc(C4CC4C(=O)Nc4n[nH]c(-c5ccccn5)n4)cn3)cn2)n1.
What is the InChIKey of 2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide?
The InChIKey is SMYMDPSWDFFVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N12O3/c31-18-5-7-24(21(32)9-18)47-15-25(45)36-29-37-27(41-42-29)23-6-4-16(11-34-23)13-44-14-17(12-35-44)19-10-20(19)28(46)39-30-38-26(40-43-30)22-3-1-2-8-33-22/h1-9,11-12,14,19-20H,10,13,15H2,(H2,36,37,41,42,45)(H2,38,39,40,43,46).
What are the key properties of 2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide?
2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide has a molecular weight of 638.60 g/mol, XLogP of 3.33, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[3-[[2-(2,4-difluorophenoxy)acetyl]amino]-1H-1,2,4-triazol-5-yl]-3-pyridinyl]methyl]pyrazol-4-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 146521810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).