N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide

C36H42N6O3 — CID 155114465

IUPACN-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(C)CC2)[C@@H]2CCCc3ccc(-c4cnn(C5CCOCC5)c4)cc32)cc1
InChIInChI=1S/C36H42N6O3/c1-22-32(23(2)41-40-22)25-9-11-28(12-10-25)38-34(43)33(39-35(44)36(3)15-16-36)30-6-4-5-24-7-8-26(19-31(24)30)27-20-37-42(21-27)29-13-17-45-18-14-29/h7-12,19-21,29-30,33H,4-6,13-18H2,1-3H3,(H,38,43)(H,39,44)(H,40,41)/t30-,33+/m1/s1
InChIKeyMGNPYRYWUQDJFD-NDKRRWIDSA-N
MW606.77 g/mol
LogP6.25
Rot. Bonds8

About N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide

N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 155114465) has the molecular formula C36H42N6O3 and a molecular weight of 606.77 g/mol. Its IUPAC name is N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide
PubChem CID155114465
Molecular FormulaC36H42N6O3
Molecular Weight606.77 g/mol
Exact Mass606.33
IUPAC NameN-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(C)CC2)[C@@H]2CCCc3ccc(-c4cnn(C5CCOCC5)c4)cc32)cc1
InChIInChI=1S/C36H42N6O3/c1-22-32(23(2)41-40-22)25-9-11-28(12-10-25)38-34(43)33(39-35(44)36(3)15-16-36)30-6-4-5-24-7-8-26(19-31(24)30)27-20-37-42(21-27)29-13-17-45-18-14-29/h7-12,19-21,29-30,33H,4-6,13-18H2,1-3H3,(H,38,43)(H,39,44)(H,40,41)/t30-,33+/m1/s1
InChIKeyMGNPYRYWUQDJFD-NDKRRWIDSA-N
XLogP6.25
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide (CID 155114465) is N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(C)CC2)[C@@H]2CCCc3ccc(-c4cnn(C5CCOCC5)c4)cc32)cc1.
What is the InChIKey of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is MGNPYRYWUQDJFD-NDKRRWIDSA-N. The full InChI is InChI=1S/C36H42N6O3/c1-22-32(23(2)41-40-22)25-9-11-28(12-10-25)38-34(43)33(39-35(44)36(3)15-16-36)30-6-4-5-24-7-8-26(19-31(24)30)27-20-37-42(21-27)29-13-17-45-18-14-29/h7-12,19-21,29-30,33H,4-6,13-18H2,1-3H3,(H,38,43)(H,39,44)(H,40,41)/t30-,33+/m1/s1.
What are the key properties of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide?
N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 606.77 g/mol, XLogP of 6.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 155114465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).