(2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide

C34H35FN10O2S — CID 163239385

IUPAC(2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCc1nc2ccc(-c3cnc(N4CCC(NC(=O)[C@@H]5C[C@H](O)CN5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C34H35FN10O2S/c1-3-26-32(43(2)34-42-30(28(15-36)48-34)20-4-7-23(35)8-5-20)45-19-21(6-9-29(45)41-26)22-16-38-33(39-17-22)44-12-10-24(11-13-44)40-31(47)27-14-25(46)18-37-27/h4-9,16-17,19,24-25,27,37,46H,3,10-14,18H2,1-2H3,(H,40,47)/t25-,27-/m0/s1
InChIKeyPPTUWYFPPCZDRD-BDYUSTAISA-N
MW666.79 g/mol
LogP4.06
Rot. Bonds8

About (2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163239385) has the molecular formula C34H35FN10O2S and a molecular weight of 666.79 g/mol. Its IUPAC name is (2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID163239385
Molecular FormulaC34H35FN10O2S
Molecular Weight666.79 g/mol
Exact Mass666.26
IUPAC Name(2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCc1nc2ccc(-c3cnc(N4CCC(NC(=O)[C@@H]5C[C@H](O)CN5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C34H35FN10O2S/c1-3-26-32(43(2)34-42-30(28(15-36)48-34)20-4-7-23(35)8-5-20)45-19-21(6-9-29(45)41-26)22-16-38-33(39-17-22)44-12-10-24(11-13-44)40-31(47)27-14-25(46)18-37-27/h4-9,16-17,19,24-25,27,37,46H,3,10-14,18H2,1-2H3,(H,40,47)/t25-,27-/m0/s1
InChIKeyPPTUWYFPPCZDRD-BDYUSTAISA-N
XLogP4.06
TPSA147.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

bis(2-[[2-ethyl-6-[2-[4-[2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]piperidin-1-yl]pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile);formic acid
CID 165032323
2-[[6-[2-[4-(cyclobutylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 163239614
2-[[6-[2-[4-(azetidin-3-ylamino)piperidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;hydrochloride
CID 164728770
2-[[2-ethyl-6-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 163239596
tert-butyl 4-[[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]azetidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 164728815
4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide;formic acid
CID 163239529
ethyl 2-[4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetate
CID 164728824
bis(4-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-N-piperidin-4-ylpiperazine-1-carboxamide);deuterioethane;methane
CID 165046019
2-[[6-[2-[3-(azetidin-3-ylamino)azetidin-1-yl]pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 163239579
2-[[6-[6-[4-(azetidin-3-ylamino)piperidin-1-yl]-3-pyridinyl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;hydrochloride
CID 164728800
2-[[2-ethyl-6-[6-[4-(4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 163239518
2-[[6-[2-(3-cyclopropyl-2-oxopropyl)pyrimidin-5-yl]-2-ethylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 165061506

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 163239385) is (2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide is CCc1nc2ccc(-c3cnc(N4CCC(NC(=O)[C@@H]5C[C@H](O)CN5)CC4)nc3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of (2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is PPTUWYFPPCZDRD-BDYUSTAISA-N. The full InChI is InChI=1S/C34H35FN10O2S/c1-3-26-32(43(2)34-42-30(28(15-36)48-34)20-4-7-23(35)8-5-20)45-19-21(6-9-29(45)41-26)22-16-38-33(39-17-22)44-12-10-24(11-13-44)40-31(47)27-14-25(46)18-37-27/h4-9,16-17,19,24-25,27,37,46H,3,10-14,18H2,1-2H3,(H,40,47)/t25-,27-/m0/s1.
What are the key properties of (2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 666.79 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163239385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).