N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen

C29H31FN8 — CID 177368133

IUPACN-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen
SMILESCC(C)NCc1cccc(-c2cnn(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)c2)n1.[H][H]
InChIInChI=1S/C29H29FN8.H2/c1-18(2)31-15-23-5-4-6-26(34-23)21-14-33-38(16-21)28-12-20(11-27(35-28)19-7-8-19)24-10-9-22(30)13-25(24)29-36-32-17-37(29)3;/h4-6,9-14,16-19,31H,7-8,15H2,1-3H3;1H
InChIKeyJFZAIWSLLFWLFV-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.55
Rot. Bonds8

About N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen

N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen (PubChem CID 177368133) has the molecular formula C29H31FN8 and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen
PubChem CID177368133
Molecular FormulaC29H31FN8
Molecular Weight510.62 g/mol
Exact Mass510.27
IUPAC NameN-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen
SMILESCC(C)NCc1cccc(-c2cnn(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)c2)n1.[H][H]
InChIInChI=1S/C29H29FN8.H2/c1-18(2)31-15-23-5-4-6-26(34-23)21-14-33-38(16-21)28-12-20(11-27(35-28)19-7-8-19)24-10-9-22(30)13-25(24)29-36-32-17-37(29)3;/h4-6,9-14,16-19,31H,7-8,15H2,1-3H3;1H
InChIKeyJFZAIWSLLFWLFV-UHFFFAOYSA-N
XLogP5.55
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen?
The IUPAC name of N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen (CID 177368133) is N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen.
What is the SMILES notation for N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen?
The canonical SMILES for N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen is CC(C)NCc1cccc(-c2cnn(-c3cc(-c4ccc(F)cc4-c4nncn4C)cc(C4CC4)n3)c2)n1.[H][H].
What is the InChIKey of N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen?
The InChIKey is JFZAIWSLLFWLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8.H2/c1-18(2)31-15-23-5-4-6-26(34-23)21-14-33-38(16-21)28-12-20(11-27(35-28)19-7-8-19)24-10-9-22(30)13-25(24)29-36-32-17-37(29)3;/h4-6,9-14,16-19,31H,7-8,15H2,1-3H3;1H.
What are the key properties of N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen?
N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen has a molecular weight of 510.62 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]propan-2-amine;molecular hydrogen is sourced from PubChem (CID 177368133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).