4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide

C25H29F3N6O4S — CID 162759954

IUPAC4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)C(C)C)sc1C(=O)NC[C@H](C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21)C(F)(F)F
InChIInChI=1S/C25H29F3N6O4S/c1-13(2)20(35)32-24-30-14(3)19(39-24)22(37)29-11-17(25(26,27)28)21(36)31-18-16-8-5-4-7-15(16)12-33-9-6-10-34(33)23(18)38/h4-5,7-8,13,17-18H,6,9-12H2,1-3H3,(H,29,37)(H,31,36)(H,30,32,35)/t17-,18+/m1/s1
InChIKeyNXSHQSVUICWYDD-MSOLQXFVSA-N
MW566.61 g/mol
LogP2.77
Rot. Bonds7

About 4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide

4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide (PubChem CID 162759954) has the molecular formula C25H29F3N6O4S and a molecular weight of 566.61 g/mol. Its IUPAC name is 4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide
PubChem CID162759954
Molecular FormulaC25H29F3N6O4S
Molecular Weight566.61 g/mol
Exact Mass566.19
IUPAC Name4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)C(C)C)sc1C(=O)NC[C@H](C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21)C(F)(F)F
InChIInChI=1S/C25H29F3N6O4S/c1-13(2)20(35)32-24-30-14(3)19(39-24)22(37)29-11-17(25(26,27)28)21(36)31-18-16-8-5-4-7-15(16)12-33-9-6-10-34(33)23(18)38/h4-5,7-8,13,17-18H,6,9-12H2,1-3H3,(H,29,37)(H,31,36)(H,30,32,35)/t17-,18+/m1/s1
InChIKeyNXSHQSVUICWYDD-MSOLQXFVSA-N
XLogP2.77
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.61
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide (CID 162759954) is 4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)C(C)C)sc1C(=O)NC[C@H](C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21)C(F)(F)F.
What is the InChIKey of 4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide?
The InChIKey is NXSHQSVUICWYDD-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H29F3N6O4S/c1-13(2)20(35)32-24-30-14(3)19(39-24)22(37)29-11-17(25(26,27)28)21(36)31-18-16-8-5-4-7-15(16)12-33-9-6-10-34(33)23(18)38/h4-5,7-8,13,17-18H,6,9-12H2,1-3H3,(H,29,37)(H,31,36)(H,30,32,35)/t17-,18+/m1/s1.
What are the key properties of 4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide?
4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide has a molecular weight of 566.61 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylpropanoylamino)-N-[(2R)-3,3,3-trifluoro-2-[[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]carbamoyl]propyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162759954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).