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

C27H27F6N7O — CID 53325770

IUPACN-[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)NC1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIInChI=1S/C27H27F6N7O/c1-16(41)35-19-8-12-40(15-19)25-37-22-10-14-39(24-21(27(31,32)33)3-2-11-34-24)13-9-20(22)23(38-25)36-18-6-4-17(5-7-18)26(28,29)30/h2-7,11,19H,8-10,12-15H2,1H3,(H,35,41)(H,36,37,38)
InChIKeyIIVNLXXBFIWTOK-UHFFFAOYSA-N
MW579.55 g/mol
LogP4.97
Rot. Bonds5

About 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-[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 53325770) has the molecular formula C27H27F6N7O and a molecular weight of 579.55 g/mol. Its IUPAC name is 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-[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 CID53325770
Molecular FormulaC27H27F6N7O
Molecular Weight579.55 g/mol
Exact Mass579.22
IUPAC NameN-[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)NC1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1
InChIInChI=1S/C27H27F6N7O/c1-16(41)35-19-8-12-40(15-19)25-37-22-10-14-39(24-21(27(31,32)33)3-2-11-34-24)13-9-20(22)23(38-25)36-18-6-4-17(5-7-18)26(28,29)30/h2-7,11,19H,8-10,12-15H2,1H3,(H,35,41)(H,36,37,38)
InChIKeyIIVNLXXBFIWTOK-UHFFFAOYSA-N
XLogP4.97
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90415637
Jnj-38893777
CID 16742146
(4-tert-Butyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 24782891
2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 145954559
N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24783142
N-[4-(benzylamino)pyrido[4,3-d]pyrimidin-7-yl]acetamide
CID 5328248
2,4-Disubstituted Pyrimidine 3d
CID 5329429
Pyrido[2,3-d]pyrimidin-7-one 27
CID 5330354
N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
Bay-985
CID 145925685
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-acetamide
CID 11004075

Frequently Asked Questions

What is the IUPAC name of 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-[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 53325770) is 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-[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-[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)NC1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)C1.
What is the InChIKey of 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 IIVNLXXBFIWTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N7O/c1-16(41)35-19-8-12-40(15-19)25-37-22-10-14-39(24-21(27(31,32)33)3-2-11-34-24)13-9-20(22)23(38-25)36-18-6-4-17(5-7-18)26(28,29)30/h2-7,11,19H,8-10,12-15H2,1H3,(H,35,41)(H,36,37,38).
What are the key properties of 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-[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 579.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 53325770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).