N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide

C23H22ClFN10O — CID 170741095

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide
SMILESCCc1c(C(CCc2cnn(C)c2)C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(F)nn12
InChIInChI=1S/C23H22ClFN10O/c1-3-19-17(12-26-21-9-20(25)32-34(19)21)16(5-4-14-10-30-33(2)13-14)23(36)31-15-8-18(24)22(27-11-15)35-28-6-7-29-35/h6-13,16H,3-5H2,1-2H3,(H,31,36)
InChIKeyJRZAGWKXLDJJNB-UHFFFAOYSA-N
MW508.95 g/mol
LogP3.15
Rot. Bonds8

About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide (PubChem CID 170741095) has the molecular formula C23H22ClFN10O and a molecular weight of 508.95 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide
PubChem CID170741095
Molecular FormulaC23H22ClFN10O
Molecular Weight508.95 g/mol
Exact Mass508.17
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide
SMILESCCc1c(C(CCc2cnn(C)c2)C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(F)nn12
InChIInChI=1S/C23H22ClFN10O/c1-3-19-17(12-26-21-9-20(25)32-34(19)21)16(5-4-14-10-30-33(2)13-14)23(36)31-15-8-18(24)22(27-11-15)35-28-6-7-29-35/h6-13,16H,3-5H2,1-2H3,(H,31,36)
InChIKeyJRZAGWKXLDJJNB-UHFFFAOYSA-N
XLogP3.15
TPSA120.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.95
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide (CID 170741095) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide is CCc1c(C(CCc2cnn(C)c2)C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(F)nn12.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide?
The InChIKey is JRZAGWKXLDJJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN10O/c1-3-19-17(12-26-21-9-20(25)32-34(19)21)16(5-4-14-10-30-33(2)13-14)23(36)31-15-8-18(24)22(27-11-15)35-28-6-7-29-35/h6-13,16H,3-5H2,1-2H3,(H,31,36).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide has a molecular weight of 508.95 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-(7-ethyl-2-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-4-(1-methylpyrazol-4-yl)butanamide is sourced from PubChem (CID 170741095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).