2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C30H33FN8O2S — CID 155277832

IUPAC2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESC=Nc1nn(C2CC2)c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)c1/C=C(\C)N1CCN(C(=O)[C@H]2CCOC2)CC1
InChIInChI=1S/C30H33FN8O2S/c1-19(37-11-13-38(14-12-37)29(40)21-10-15-41-18-21)16-24-27(33-2)35-39(23-8-9-23)28(24)36(3)30-34-26(25(17-32)42-30)20-4-6-22(31)7-5-20/h4-7,16,21,23H,2,8-15,18H2,1,3H3/b19-16+/t21-/m0/s1
InChIKeyYONKXAVKXVECBO-HCUHUEOSSA-N
MW588.71 g/mol
LogP4.99
Rot. Bonds8

About 2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 155277832) has the molecular formula C30H33FN8O2S and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID155277832
Molecular FormulaC30H33FN8O2S
Molecular Weight588.71 g/mol
Exact Mass588.24
IUPAC Name2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESC=Nc1nn(C2CC2)c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)c1/C=C(\C)N1CCN(C(=O)[C@H]2CCOC2)CC1
InChIInChI=1S/C30H33FN8O2S/c1-19(37-11-13-38(14-12-37)29(40)21-10-15-41-18-21)16-24-27(33-2)35-39(23-8-9-23)28(24)36(3)30-34-26(25(17-32)42-30)20-4-6-22(31)7-5-20/h4-7,16,21,23H,2,8-15,18H2,1,3H3/b19-16+/t21-/m0/s1
InChIKeyYONKXAVKXVECBO-HCUHUEOSSA-N
XLogP4.99
TPSA102.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Related Compounds

2-[[5-fluoro-7-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170181717
2-[[2-ethyl-7-methyl-5-[4-(oxane-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267776
2-[[2-cyclopropyl-5-[2-(1-methylpiperidine-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 156509146
4-(4-fluorophenyl)-2-[methyl-[7-[2-[(3S)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydrofuro[3,2-b][1,5]naphthyridin-9-yl]amino]-1,3-thiazole-5-carbonitrile
CID 175681673
2-[[(3R)-5-fluoro-3-hydroxy-7-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175681703
4-(4-fluorophenyl)-2-[methyl-[3-[2-[(3R)-oxolane-3-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-7,8-dihydro-6H-cyclopenta[b][1,8]naphthyridin-5-yl]amino]-1,3-thiazole-5-carbonitrile
CID 175681670
2-[[2-cyclopropyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267704
1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid
CID 153366317
2-[[5-fluoro-3-hydroxy-7-[2-(oxane-4-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 175681705
1-[5-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperidine-4-carboxylic acid;deuterio(fluoro)methane;2-[[2-ethyl-6-[6-[4-(morpholine-4-carbonyl)piperidin-1-yl]-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile;morpholine
CID 165099615
tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 155327952
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 155277832) is 2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is C=Nc1nn(C2CC2)c(N(C)c2nc(-c3ccc(F)cc3)c(C#N)s2)c1/C=C(\C)N1CCN(C(=O)[C@H]2CCOC2)CC1.
What is the InChIKey of 2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is YONKXAVKXVECBO-HCUHUEOSSA-N. The full InChI is InChI=1S/C30H33FN8O2S/c1-19(37-11-13-38(14-12-37)29(40)21-10-15-41-18-21)16-24-27(33-2)35-39(23-8-9-23)28(24)36(3)30-34-26(25(17-32)42-30)20-4-6-22(31)7-5-20/h4-7,16,21,23H,2,8-15,18H2,1,3H3/b19-16+/t21-/m0/s1.
What are the key properties of 2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 588.71 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclopropyl-3-(methylideneamino)-4-[(E)-2-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]prop-1-enyl]pyrazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 155277832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).