N-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C24H31F3N6O3 — CID 167522003

IUPACN-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)(C)C(NC(=O)C(F)(F)F)C(=O)NC(CC1CC1)C(=O)NC(C#N)c1cnnc2c1CCCC2
InChIInChI=1S/C24H31F3N6O3/c1-23(2,3)19(32-22(36)24(25,26)27)21(35)30-17(10-13-8-9-13)20(34)31-18(11-28)15-12-29-33-16-7-5-4-6-14(15)16/h12-13,17-19H,4-10H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)
InChIKeyOUNODFZFHLHNHB-UHFFFAOYSA-N
MW508.55 g/mol
LogP2.41
Rot. Bonds8

About N-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

N-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 167522003) has the molecular formula C24H31F3N6O3 and a molecular weight of 508.55 g/mol. Its IUPAC name is N-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID167522003
Molecular FormulaC24H31F3N6O3
Molecular Weight508.55 g/mol
Exact Mass508.24
IUPAC NameN-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)(C)C(NC(=O)C(F)(F)F)C(=O)NC(CC1CC1)C(=O)NC(C#N)c1cnnc2c1CCCC2
InChIInChI=1S/C24H31F3N6O3/c1-23(2,3)19(32-22(36)24(25,26)27)21(35)30-17(10-13-8-9-13)20(34)31-18(11-28)15-12-29-33-16-7-5-4-6-14(15)16/h12-13,17-19H,4-10H2,1-3H3,(H,30,35)(H,31,34)(H,32,36)
InChIKeyOUNODFZFHLHNHB-UHFFFAOYSA-N
XLogP2.41
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of N-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 167522003) is N-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for N-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for N-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)NC(CC1CC1)C(=O)NC(C#N)c1cnnc2c1CCCC2.
What is the InChIKey of N-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is OUNODFZFHLHNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O3/c1-23(2,3)19(32-22(36)24(25,26)27)21(35)30-17(10-13-8-9-13)20(34)31-18(11-28)15-12-29-33-16-7-5-4-6-14(15)16/h12-13,17-19H,4-10H2,1-3H3,(H,30,35)(H,31,34)(H,32,36).
What are the key properties of N-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
N-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 508.55 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[cyano(5,6,7,8-tetrahydrocinnolin-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 167522003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).