2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C34H34FN9OS — CID 163239393

IUPAC2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2ccc(-c3ccc(N4CCN(C(=O)N5CCCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C34H34FN9OS/c1-3-27-32(40(2)33-39-31(28(20-36)46-33)23-6-10-26(35)11-7-23)44-22-25(9-13-30(44)38-27)24-8-12-29(37-21-24)41-16-18-43(19-17-41)34(45)42-14-4-5-15-42/h6-13,21-22H,3-5,14-19H2,1-2H3
InChIKeyUCRUHHBSQCKWOX-UHFFFAOYSA-N
MW635.77 g/mol
LogP6.20
Rot. Bonds6

About 2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 163239393) has the molecular formula C34H34FN9OS and a molecular weight of 635.77 g/mol. Its IUPAC name is 2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID163239393
Molecular FormulaC34H34FN9OS
Molecular Weight635.77 g/mol
Exact Mass635.26
IUPAC Name2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2ccc(-c3ccc(N4CCN(C(=O)N5CCCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C34H34FN9OS/c1-3-27-32(40(2)33-39-31(28(20-36)46-33)23-6-10-26(35)11-7-23)44-22-25(9-13-30(44)38-27)24-8-12-29(37-21-24)41-16-18-43(19-17-41)34(45)42-14-4-5-15-42/h6-13,21-22H,3-5,14-19H2,1-2H3
InChIKeyUCRUHHBSQCKWOX-UHFFFAOYSA-N
XLogP6.20
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 163239393) is 2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2ccc(-c3ccc(N4CCN(C(=O)N5CCCC5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is UCRUHHBSQCKWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN9OS/c1-3-27-32(40(2)33-39-31(28(20-36)46-33)23-6-10-26(35)11-7-23)44-22-25(9-13-30(44)38-27)24-8-12-29(37-21-24)41-16-18-43(19-17-41)34(45)42-14-4-5-15-42/h6-13,21-22H,3-5,14-19H2,1-2H3.
What are the key properties of 2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 635.77 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-6-[6-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 163239393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).