(5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone

C22H22BrF3N4O3S — CID 178124476

IUPAC(5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone
SMILESO=C(c1ncc(Br)cn1)N1c2cccc(C3CC3)c2CN(S(=O)(=O)C(F)(F)F)CC1CC1CC1
InChIInChI=1S/C22H22BrF3N4O3S/c23-15-9-27-20(28-10-15)21(31)30-16(8-13-4-5-13)11-29(34(32,33)22(24,25)26)12-18-17(14-6-7-14)2-1-3-19(18)30/h1-3,9-10,13-14,16H,4-8,11-12H2
InChIKeyIHHSGSMWZMRIGJ-UHFFFAOYSA-N
MW559.41 g/mol
LogP4.60
Rot. Bonds5

About (5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone

(5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone (PubChem CID 178124476) has the molecular formula C22H22BrF3N4O3S and a molecular weight of 559.41 g/mol. Its IUPAC name is (5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone
PubChem CID178124476
Molecular FormulaC22H22BrF3N4O3S
Molecular Weight559.41 g/mol
Exact Mass558.05
IUPAC Name(5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone
SMILESO=C(c1ncc(Br)cn1)N1c2cccc(C3CC3)c2CN(S(=O)(=O)C(F)(F)F)CC1CC1CC1
InChIInChI=1S/C22H22BrF3N4O3S/c23-15-9-27-20(28-10-15)21(31)30-16(8-13-4-5-13)11-29(34(32,33)22(24,25)26)12-18-17(14-6-7-14)2-1-3-19(18)30/h1-3,9-10,13-14,16H,4-8,11-12H2
InChIKeyIHHSGSMWZMRIGJ-UHFFFAOYSA-N
XLogP4.60
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone?
The IUPAC name of (5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone (CID 178124476) is (5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone.
What is the SMILES notation for (5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone?
The canonical SMILES for (5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone is O=C(c1ncc(Br)cn1)N1c2cccc(C3CC3)c2CN(S(=O)(=O)C(F)(F)F)CC1CC1CC1.
What is the InChIKey of (5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone?
The InChIKey is IHHSGSMWZMRIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N4O3S/c23-15-9-27-20(28-10-15)21(31)30-16(8-13-4-5-13)11-29(34(32,33)22(24,25)26)12-18-17(14-6-7-14)2-1-3-19(18)30/h1-3,9-10,13-14,16H,4-8,11-12H2.
What are the key properties of (5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone?
(5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone has a molecular weight of 559.41 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromopyrimidin-2-yl)-[6-cyclopropyl-2-(cyclopropylmethyl)-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]methanone is sourced from PubChem (CID 178124476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).