N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide

C17H14ClF3N8O — CID 86581549

IUPACN-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)Cn2nncc2C(N)=N1
InChIInChI=1S/C17H14ClF3N8O/c1-17(7-29-12(5-23-27-29)14(22)25-17)9-4-8(2-3-11(9)19)24-15(30)13-10(18)6-28(26-13)16(20)21/h2-6,16H,7H2,1H3,(H2,22,25)(H,24,30)/t17-/m0/s1
InChIKeyDWQBWXKENFEBOL-KRWDZBQOSA-N
MW438.80 g/mol
LogP2.55
Rot. Bonds4

About N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide

N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 86581549) has the molecular formula C17H14ClF3N8O and a molecular weight of 438.80 g/mol. Its IUPAC name is N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID86581549
Molecular FormulaC17H14ClF3N8O
Molecular Weight438.80 g/mol
Exact Mass438.09
IUPAC NameN-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)Cn2nncc2C(N)=N1
InChIInChI=1S/C17H14ClF3N8O/c1-17(7-29-12(5-23-27-29)14(22)25-17)9-4-8(2-3-11(9)19)24-15(30)13-10(18)6-28(26-13)16(20)21/h2-6,16H,7H2,1H3,(H2,22,25)(H,24,30)/t17-/m0/s1
InChIKeyDWQBWXKENFEBOL-KRWDZBQOSA-N
XLogP2.55
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.80
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide (CID 86581549) is N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide is C[C@@]1(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)Cn2nncc2C(N)=N1.
What is the InChIKey of N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is DWQBWXKENFEBOL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14ClF3N8O/c1-17(7-29-12(5-23-27-29)14(22)25-17)9-4-8(2-3-11(9)19)24-15(30)13-10(18)6-28(26-13)16(20)21/h2-6,16H,7H2,1H3,(H2,22,25)(H,24,30)/t17-/m0/s1.
What are the key properties of N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 438.80 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6R)-4-amino-6-methyl-7H-triazolo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 86581549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).