N-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C25H24ClF3N8O3 — CID 66685994

IUPACN-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C25H24ClF3N8O3/c26-17-8-13-9-18(22(38)36(12-25(27,28)29)11-16(13)15-10-31-34-20(15)17)32-23(39)35-6-3-14(4-7-35)37-19-2-1-5-30-21(19)33-24(37)40/h1-2,5,8,10,14,18H,3-4,6-7,9,11-12H2,(H,31,34)(H,32,39)(H,30,33,40)/t18-/m1/s1
InChIKeyGOUJPQDKUAOUBY-GOSISDBHSA-N
MW576.97 g/mol
LogP3.12
Rot. Bonds3

About N-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 66685994) has the molecular formula C25H24ClF3N8O3 and a molecular weight of 576.97 g/mol. Its IUPAC name is N-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID66685994
Molecular FormulaC25H24ClF3N8O3
Molecular Weight576.97 g/mol
Exact Mass576.16
IUPAC NameN-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C25H24ClF3N8O3/c26-17-8-13-9-18(22(38)36(12-25(27,28)29)11-16(13)15-10-31-34-20(15)17)32-23(39)35-6-3-14(4-7-35)37-19-2-1-5-30-21(19)33-24(37)40/h1-2,5,8,10,14,18H,3-4,6-7,9,11-12H2,(H,31,34)(H,32,39)(H,30,33,40)/t18-/m1/s1
InChIKeyGOUJPQDKUAOUBY-GOSISDBHSA-N
XLogP3.12
TPSA132.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.97
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 66685994) is N-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is O=C(N[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of N-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is GOUJPQDKUAOUBY-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24ClF3N8O3/c26-17-8-13-9-18(22(38)36(12-25(27,28)29)11-16(13)15-10-31-34-20(15)17)32-23(39)35-6-3-14(4-7-35)37-19-2-1-5-30-21(19)33-24(37)40/h1-2,5,8,10,14,18H,3-4,6-7,9,11-12H2,(H,31,34)(H,32,39)(H,30,33,40)/t18-/m1/s1.
What are the key properties of N-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
N-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 576.97 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 66685994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).