N-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide

C27H29F3N6O3 — CID 176537315

IUPACN-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C(=O)C2=Cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4C)nc(C)nc3C(=C=O)N2C)C1
InChIInChI=1S/C27H29F3N6O3/c1-14-19(7-6-8-21(14)27(28,29)30)15(2)31-25-20-11-22(26(39)36-10-9-18(12-36)34-17(4)38)35(5)23(13-37)24(20)32-16(3)33-25/h6-8,11,15,18H,9-10,12H2,1-5H3,(H,34,38)(H,31,32,33)/t15-,18+/m1/s1
InChIKeyRGKQLRIHDXIRPH-QAPCUYQASA-N
MW542.56 g/mol
LogP3.48
Rot. Bonds5

About N-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide (PubChem CID 176537315) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is N-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide
PubChem CID176537315
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC NameN-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(C(=O)C2=Cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4C)nc(C)nc3C(=C=O)N2C)C1
InChIInChI=1S/C27H29F3N6O3/c1-14-19(7-6-8-21(14)27(28,29)30)15(2)31-25-20-11-22(26(39)36-10-9-18(12-36)34-17(4)38)35(5)23(13-37)24(20)32-16(3)33-25/h6-8,11,15,18H,9-10,12H2,1-5H3,(H,34,38)(H,31,32,33)/t15-,18+/m1/s1
InChIKeyRGKQLRIHDXIRPH-QAPCUYQASA-N
XLogP3.48
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide (CID 176537315) is N-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(C(=O)C2=Cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4C)nc(C)nc3C(=C=O)N2C)C1.
What is the InChIKey of N-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide?
The InChIKey is RGKQLRIHDXIRPH-QAPCUYQASA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-14-19(7-6-8-21(14)27(28,29)30)15(2)31-25-20-11-22(26(39)36-10-9-18(12-36)34-17(4)38)35(5)23(13-37)24(20)32-16(3)33-25/h6-8,11,15,18H,9-10,12H2,1-5H3,(H,34,38)(H,31,32,33)/t15-,18+/m1/s1.
What are the key properties of N-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide has a molecular weight of 542.56 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 176537315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).