N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide

C33H27ClFN7O2 — CID 86268429

IUPACN-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide
SMILESCc1ccc(C(=O)NCCCn2c(C#N)ccc2C(=O)N[C@@H](C)c2c(F)cccc2Cl)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C33H27ClFN7O2/c1-21-9-10-24(18-23(21)11-12-26-20-38-30-8-4-16-39-42(26)30)32(43)37-15-5-17-41-25(19-36)13-14-29(41)33(44)40-22(2)31-27(34)6-3-7-28(31)35/h3-4,6-10,13-14,16,18,20,22H,5,15,17H2,1-2H3,(H,37,43)(H,40,44)/t22-/m0/s1
InChIKeyGZYKHMHMVBSLIU-QFIPXVFZSA-N
MW608.08 g/mol
LogP5.21
Rot. Bonds8

About N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide

N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide (PubChem CID 86268429) has the molecular formula C33H27ClFN7O2 and a molecular weight of 608.08 g/mol. Its IUPAC name is N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide
PubChem CID86268429
Molecular FormulaC33H27ClFN7O2
Molecular Weight608.08 g/mol
Exact Mass607.19
IUPAC NameN-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide
SMILESCc1ccc(C(=O)NCCCn2c(C#N)ccc2C(=O)N[C@@H](C)c2c(F)cccc2Cl)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C33H27ClFN7O2/c1-21-9-10-24(18-23(21)11-12-26-20-38-30-8-4-16-39-42(26)30)32(43)37-15-5-17-41-25(19-36)13-14-29(41)33(44)40-22(2)31-27(34)6-3-7-28(31)35/h3-4,6-10,13-14,16,18,20,22H,5,15,17H2,1-2H3,(H,37,43)(H,40,44)/t22-/m0/s1
InChIKeyGZYKHMHMVBSLIU-QFIPXVFZSA-N
XLogP5.21
TPSA117.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.08
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide (CID 86268429) is N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide is Cc1ccc(C(=O)NCCCn2c(C#N)ccc2C(=O)N[C@@H](C)c2c(F)cccc2Cl)cc1C#Cc1cnc2cccnn12.
What is the InChIKey of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide?
The InChIKey is GZYKHMHMVBSLIU-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H27ClFN7O2/c1-21-9-10-24(18-23(21)11-12-26-20-38-30-8-4-16-39-42(26)30)32(43)37-15-5-17-41-25(19-36)13-14-29(41)33(44)40-22(2)31-27(34)6-3-7-28(31)35/h3-4,6-10,13-14,16,18,20,22H,5,15,17H2,1-2H3,(H,37,43)(H,40,44)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide?
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide has a molecular weight of 608.08 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-[3-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 86268429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).