N-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide

C24H22BrF3N6O3 — CID 59496286

IUPACN-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
SMILESCC(NC(=O)[C@]1(NC(=O)c2cncnc2)CCOC1)c1ccc(Nc2ccc(Br)cc2C(F)(F)F)cn1
InChIInChI=1S/C24H22BrF3N6O3/c1-14(32-22(36)23(6-7-37-12-23)34-21(35)15-9-29-13-30-10-15)19-5-3-17(11-31-19)33-20-4-2-16(25)8-18(20)24(26,27)28/h2-5,8-11,13-14,33H,6-7,12H2,1H3,(H,32,36)(H,34,35)/t14?,23-/m0/s1
InChIKeyQSSUGXBXHDRLGR-AQJFCTLQSA-N
MW579.38 g/mol
LogP4.16
Rot. Bonds7

About N-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide

N-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide (PubChem CID 59496286) has the molecular formula C24H22BrF3N6O3 and a molecular weight of 579.38 g/mol. Its IUPAC name is N-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
PubChem CID59496286
Molecular FormulaC24H22BrF3N6O3
Molecular Weight579.38 g/mol
Exact Mass578.09
IUPAC NameN-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
SMILESCC(NC(=O)[C@]1(NC(=O)c2cncnc2)CCOC1)c1ccc(Nc2ccc(Br)cc2C(F)(F)F)cn1
InChIInChI=1S/C24H22BrF3N6O3/c1-14(32-22(36)23(6-7-37-12-23)34-21(35)15-9-29-13-30-10-15)19-5-3-17(11-31-19)33-20-4-2-16(25)8-18(20)24(26,27)28/h2-5,8-11,13-14,33H,6-7,12H2,1H3,(H,32,36)(H,34,35)/t14?,23-/m0/s1
InChIKeyQSSUGXBXHDRLGR-AQJFCTLQSA-N
XLogP4.16
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.38
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide (CID 59496286) is N-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide is CC(NC(=O)[C@]1(NC(=O)c2cncnc2)CCOC1)c1ccc(Nc2ccc(Br)cc2C(F)(F)F)cn1.
What is the InChIKey of N-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide?
The InChIKey is QSSUGXBXHDRLGR-AQJFCTLQSA-N. The full InChI is InChI=1S/C24H22BrF3N6O3/c1-14(32-22(36)23(6-7-37-12-23)34-21(35)15-9-29-13-30-10-15)19-5-3-17(11-31-19)33-20-4-2-16(25)8-18(20)24(26,27)28/h2-5,8-11,13-14,33H,6-7,12H2,1H3,(H,32,36)(H,34,35)/t14?,23-/m0/s1.
What are the key properties of N-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide?
N-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide has a molecular weight of 579.38 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[1-[5-[4-bromo-2-(trifluoromethyl)anilino]-2-pyridinyl]ethylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 59496286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).