(15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione

C30H32F3N9O5S — CID 154819793

IUPAC(15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CCCCNC(=O)[C@H](Cc4cnc[nH]4)NC(=O)c4cccc(c4)OCCNC(=O)C3)cs2)n1
InChIInChI=1S/C30H32F3N9O5S/c1-18-11-24(30(31,32)33)42(40-18)29-39-23(16-48-29)28(46)41-9-3-2-7-36-27(45)22(13-20-14-34-17-37-20)38-26(44)19-5-4-6-21(12-19)47-10-8-35-25(43)15-41/h4-6,11-12,14,16-17,22H,2-3,7-10,13,15H2,1H3,(H,34,37)(H,35,43)(H,36,45)(H,38,44)/t22-/m0/s1
InChIKeyNDZXFSNXPYNVDY-QFIPXVFZSA-N
MW687.71 g/mol
LogP2.27
Rot. Bonds4

About (15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione

(15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione (PubChem CID 154819793) has the molecular formula C30H32F3N9O5S and a molecular weight of 687.71 g/mol. Its IUPAC name is (15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione.

Molecular Properties

Compound Name(15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
PubChem CID154819793
Molecular FormulaC30H32F3N9O5S
Molecular Weight687.71 g/mol
Exact Mass687.22
IUPAC Name(15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CCCCNC(=O)[C@H](Cc4cnc[nH]4)NC(=O)c4cccc(c4)OCCNC(=O)C3)cs2)n1
InChIInChI=1S/C30H32F3N9O5S/c1-18-11-24(30(31,32)33)42(40-18)29-39-23(16-48-29)28(46)41-9-3-2-7-36-27(45)22(13-20-14-34-17-37-20)38-26(44)19-5-4-6-21(12-19)47-10-8-35-25(43)15-41/h4-6,11-12,14,16-17,22H,2-3,7-10,13,15H2,1H3,(H,34,37)(H,35,43)(H,36,45)(H,38,44)/t22-/m0/s1
InChIKeyNDZXFSNXPYNVDY-QFIPXVFZSA-N
XLogP2.27
TPSA176.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.71
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-5-isopropyl-2-[(3-methoxybenzoyl)amino]thiazole-4-carboxamide
CID 3009887
5-isopropyl-2-[[4-[[4-[(3-methoxybenzenecarboximidoyl)amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-N-(2-morpholinoethyl)thiazole-4-carboxamide
CID 23730022
N-[3-(dimethylamino)propyl]-5-isopropyl-2-[[4-[[4-[(3-methoxybenzoyl)amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]thiazole-4-carboxamide
CID 23730712
N-[5-[[5-[(3-amino-3-iminopropyl)amino]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 44435815
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 134418893
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 134418894
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 140310371
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 140310460
N-[2,4-difluoro-5-[2-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]phenyl]-3-methoxybenzamide
CID 142031964
2-[cyclopropyl-[1-(5-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide
CID 171636952
2-[cyclopropyl-[1-(5-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide
CID 171636959
2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide
CID 171636971

Frequently Asked Questions

What is the IUPAC name of (15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione?
The IUPAC name of (15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione (CID 154819793) is (15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione.
What is the SMILES notation for (15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione?
The canonical SMILES for (15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione is Cc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CCCCNC(=O)[C@H](Cc4cnc[nH]4)NC(=O)c4cccc(c4)OCCNC(=O)C3)cs2)n1.
What is the InChIKey of (15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione?
The InChIKey is NDZXFSNXPYNVDY-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H32F3N9O5S/c1-18-11-24(30(31,32)33)42(40-18)29-39-23(16-48-29)28(46)41-9-3-2-7-36-27(45)22(13-20-14-34-17-37-20)38-26(44)19-5-4-6-21(12-19)47-10-8-35-25(43)15-41/h4-6,11-12,14,16-17,22H,2-3,7-10,13,15H2,1H3,(H,34,37)(H,35,43)(H,36,45)(H,38,44)/t22-/m0/s1.
What are the key properties of (15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione?
(15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione has a molecular weight of 687.71 g/mol, XLogP of 2.27, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-15-(1H-imidazol-5-ylmethyl)-8-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl]-2-oxa-5,8,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione is sourced from PubChem (CID 154819793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).