N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide

C29H33F7N8O2 — CID 157030530

IUPACN-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide
SMILESO=C(CC1CC(F)(F)C1)NC(c1cnn2cc([C@@H](NC(=O)c3cnnn3CCC(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C29H33F7N8O2/c30-27(31)5-3-18(4-6-27)25(41-26(46)21-14-37-42-43(21)8-7-29(34,35)36)20-15-44-22(39-20)10-19(13-38-44)24(17-1-2-17)40-23(45)9-16-11-28(32,33)12-16/h10,13-18,24-25H,1-9,11-12H2,(H,40,45)(H,41,46)/t24?,25-/m0/s1
InChIKeySZKLFBXNUUNBRF-BBMPLOMVSA-N
MW658.62 g/mol
LogP5.57
Rot. Bonds11

About N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide

N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide (PubChem CID 157030530) has the molecular formula C29H33F7N8O2 and a molecular weight of 658.62 g/mol. Its IUPAC name is N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide
PubChem CID157030530
Molecular FormulaC29H33F7N8O2
Molecular Weight658.62 g/mol
Exact Mass658.26
IUPAC NameN-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide
SMILESO=C(CC1CC(F)(F)C1)NC(c1cnn2cc([C@@H](NC(=O)c3cnnn3CCC(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C29H33F7N8O2/c30-27(31)5-3-18(4-6-27)25(41-26(46)21-14-37-42-43(21)8-7-29(34,35)36)20-15-44-22(39-20)10-19(13-38-44)24(17-1-2-17)40-23(45)9-16-11-28(32,33)12-16/h10,13-18,24-25H,1-9,11-12H2,(H,40,45)(H,41,46)/t24?,25-/m0/s1
InChIKeySZKLFBXNUUNBRF-BBMPLOMVSA-N
XLogP5.57
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.62
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
The IUPAC name of N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide (CID 157030530) is N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
The canonical SMILES for N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide is O=C(CC1CC(F)(F)C1)NC(c1cnn2cc([C@@H](NC(=O)c3cnnn3CCC(F)(F)F)C3CCC(F)(F)CC3)nc2c1)C1CC1.
What is the InChIKey of N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
The InChIKey is SZKLFBXNUUNBRF-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H33F7N8O2/c30-27(31)5-3-18(4-6-27)25(41-26(46)21-14-37-42-43(21)8-7-29(34,35)36)20-15-44-22(39-20)10-19(13-38-44)24(17-1-2-17)40-23(45)9-16-11-28(32,33)12-16/h10,13-18,24-25H,1-9,11-12H2,(H,40,45)(H,41,46)/t24?,25-/m0/s1.
What are the key properties of N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide has a molecular weight of 658.62 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide is sourced from PubChem (CID 157030530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).