N-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine

C27H31F3N8 — CID 90289160

IUPACN-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine
SMILESCC(C)c1cnnc(Nc2ccc3ncc(-c4cnn(CCCN5CCC(C(F)(F)F)CC5)c4)cc3n2)c1
InChIInChI=1S/C27H31F3N8/c1-18(2)19-13-26(36-32-15-19)35-25-5-4-23-24(34-25)12-20(14-31-23)21-16-33-38(17-21)9-3-8-37-10-6-22(7-11-37)27(28,29)30/h4-5,12-18,22H,3,6-11H2,1-2H3,(H,34,35,36)
InChIKeyWQSMVBASFVQKAJ-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.81
Rot. Bonds8

About N-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine

N-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine (PubChem CID 90289160) has the molecular formula C27H31F3N8 and a molecular weight of 524.60 g/mol. Its IUPAC name is N-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine.

Molecular Properties

Compound NameN-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine
PubChem CID90289160
Molecular FormulaC27H31F3N8
Molecular Weight524.60 g/mol
Exact Mass524.26
IUPAC NameN-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine
SMILESCC(C)c1cnnc(Nc2ccc3ncc(-c4cnn(CCCN5CCC(C(F)(F)F)CC5)c4)cc3n2)c1
InChIInChI=1S/C27H31F3N8/c1-18(2)19-13-26(36-32-15-19)35-25-5-4-23-24(34-25)12-20(14-31-23)21-16-33-38(17-21)9-3-8-37-10-6-22(7-11-37)27(28,29)30/h4-5,12-18,22H,3,6-11H2,1-2H3,(H,34,35,36)
InChIKeyWQSMVBASFVQKAJ-UHFFFAOYSA-N
XLogP5.81
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine?
The IUPAC name of N-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine (CID 90289160) is N-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine.
What is the SMILES notation for N-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine?
The canonical SMILES for N-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine is CC(C)c1cnnc(Nc2ccc3ncc(-c4cnn(CCCN5CCC(C(F)(F)F)CC5)c4)cc3n2)c1.
What is the InChIKey of N-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine?
The InChIKey is WQSMVBASFVQKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8/c1-18(2)19-13-26(36-32-15-19)35-25-5-4-23-24(34-25)12-20(14-31-23)21-16-33-38(17-21)9-3-8-37-10-6-22(7-11-37)27(28,29)30/h4-5,12-18,22H,3,6-11H2,1-2H3,(H,34,35,36).
What are the key properties of N-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine?
N-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine has a molecular weight of 524.60 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-propan-2-ylpyridazin-3-yl)-7-[1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]pyrazol-4-yl]-1,5-naphthyridin-2-amine is sourced from PubChem (CID 90289160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).