N-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide

C28H29F6N7O — CID 53321782

IUPACN-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N(C)C1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIInChI=1S/C28H29F6N7O/c1-17(42)39(2)20-9-13-41(16-20)26-37-23-11-15-40(25-22(28(32,33)34)4-3-12-35-25)14-10-21(23)24(38-26)36-19-7-5-18(6-8-19)27(29,30)31/h3-8,12,20H,9-11,13-16H2,1-2H3,(H,36,37,38)
InChIKeyAWFVISZDKAPGAO-UHFFFAOYSA-N
MW593.58 g/mol
LogP5.32
Rot. Bonds5

About N-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide

N-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide (PubChem CID 53321782) has the molecular formula C28H29F6N7O and a molecular weight of 593.58 g/mol. Its IUPAC name is N-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide
PubChem CID53321782
Molecular FormulaC28H29F6N7O
Molecular Weight593.58 g/mol
Exact Mass593.23
IUPAC NameN-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N(C)C1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIInChI=1S/C28H29F6N7O/c1-17(42)39(2)20-9-13-41(16-20)26-37-23-11-15-40(25-22(28(32,33)34)4-3-12-35-25)14-10-21(23)24(38-26)36-19-7-5-18(6-8-19)27(29,30)31/h3-8,12,20H,9-11,13-16H2,1-2H3,(H,36,37,38)
InChIKeyAWFVISZDKAPGAO-UHFFFAOYSA-N
XLogP5.32
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide (CID 53321782) is N-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide is CC(=O)N(C)C1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1.
What is the InChIKey of N-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is AWFVISZDKAPGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N7O/c1-17(42)39(2)20-9-13-41(16-20)26-37-23-11-15-40(25-22(28(32,33)34)4-3-12-35-25)14-10-21(23)24(38-26)36-19-7-5-18(6-8-19)27(29,30)31/h3-8,12,20H,9-11,13-16H2,1-2H3,(H,36,37,38).
What are the key properties of N-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide?
N-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 593.58 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 53321782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).