4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide

C27H28F3N9O2S — CID 118159051

IUPAC4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESCC(n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCC4(CC3)COC4)cn2)cs1)C(F)(F)F
InChIInChI=1S/C27H28F3N9O2S/c1-16(27(28,29)30)39-15-33-36-23(39)25-35-22(11-42-25)34-24(40)18-8-20(38-10-19(32-14-38)17-2-3-17)21(9-31-18)37-6-4-26(5-7-37)12-41-13-26/h8-11,14-17H,2-7,12-13H2,1H3,(H,34,40)
InChIKeyHUOHJWLXQDDAQX-UHFFFAOYSA-N
MW599.64 g/mol
LogP4.85
Rot. Bonds7

About 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide

4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide (PubChem CID 118159051) has the molecular formula C27H28F3N9O2S and a molecular weight of 599.64 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
PubChem CID118159051
Molecular FormulaC27H28F3N9O2S
Molecular Weight599.64 g/mol
Exact Mass599.20
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide
SMILESCC(n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCC4(CC3)COC4)cn2)cs1)C(F)(F)F
InChIInChI=1S/C27H28F3N9O2S/c1-16(27(28,29)30)39-15-33-36-23(39)25-35-22(11-42-25)34-24(40)18-8-20(38-10-19(32-14-38)17-2-3-17)21(9-31-18)37-6-4-26(5-7-37)12-41-13-26/h8-11,14-17H,2-7,12-13H2,1H3,(H,34,40)
InChIKeyHUOHJWLXQDDAQX-UHFFFAOYSA-N
XLogP4.85
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide (CID 118159051) is 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide is CC(n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCC4(CC3)COC4)cn2)cs1)C(F)(F)F.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
The InChIKey is HUOHJWLXQDDAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N9O2S/c1-16(27(28,29)30)39-15-33-36-23(39)25-35-22(11-42-25)34-24(40)18-8-20(38-10-19(32-14-38)17-2-3-17)21(9-31-18)37-6-4-26(5-7-37)12-41-13-26/h8-11,14-17H,2-7,12-13H2,1H3,(H,34,40).
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide?
4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide has a molecular weight of 599.64 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-N-[2-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118159051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).