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-fluorocyclopropane-1-carboxamide

C35H39FN6O3 — CID 155101328

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-fluorocyclopropane-1-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCCc3ccc(-c4cnn(C5CCOCC5)c4)cc32)cc1
InChIInChI=1S/C35H39FN6O3/c1-21-31(22(2)41-40-21)24-8-10-27(11-9-24)38-33(43)32(39-34(44)35(36)14-15-35)29-5-3-4-23-6-7-25(18-30(23)29)26-19-37-42(20-26)28-12-16-45-17-13-28/h6-11,18-20,28-29,32H,3-5,12-17H2,1-2H3,(H,38,43)(H,39,44)(H,40,41)/t29-,32+/m1/s1
InChIKeyMMCKYBYMZNSWLY-PPTMTGTBSA-N
MW610.73 g/mol
LogP5.95
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-fluorocyclopropane-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-fluorocyclopropane-1-carboxamide (PubChem CID 155101328) has the molecular formula C35H39FN6O3 and a molecular weight of 610.73 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-fluorocyclopropane-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-fluorocyclopropane-1-carboxamide
PubChem CID155101328
Molecular FormulaC35H39FN6O3
Molecular Weight610.73 g/mol
Exact Mass610.31
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-fluorocyclopropane-1-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCCc3ccc(-c4cnn(C5CCOCC5)c4)cc32)cc1
InChIInChI=1S/C35H39FN6O3/c1-21-31(22(2)41-40-21)24-8-10-27(11-9-24)38-33(43)32(39-34(44)35(36)14-15-35)29-5-3-4-23-6-7-25(18-30(23)29)26-19-37-42(20-26)28-12-16-45-17-13-28/h6-11,18-20,28-29,32H,3-5,12-17H2,1-2H3,(H,38,43)(H,39,44)(H,40,41)/t29-,32+/m1/s1
InChIKeyMMCKYBYMZNSWLY-PPTMTGTBSA-N
XLogP5.95
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 55.95
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-fluorocyclopropane-1-carboxamide with MolForge

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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-fluorocyclopropane-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-fluorocyclopropane-1-carboxamide (CID 155101328) 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-fluorocyclopropane-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-fluorocyclopropane-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-fluorocyclopropane-1-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)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-fluorocyclopropane-1-carboxamide?
The InChIKey is MMCKYBYMZNSWLY-PPTMTGTBSA-N. The full InChI is InChI=1S/C35H39FN6O3/c1-21-31(22(2)41-40-21)24-8-10-27(11-9-24)38-33(43)32(39-34(44)35(36)14-15-35)29-5-3-4-23-6-7-25(18-30(23)29)26-19-37-42(20-26)28-12-16-45-17-13-28/h6-11,18-20,28-29,32H,3-5,12-17H2,1-2H3,(H,38,43)(H,39,44)(H,40,41)/t29-,32+/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-fluorocyclopropane-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-fluorocyclopropane-1-carboxamide has a molecular weight of 610.73 g/mol, XLogP of 5.95, 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-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 155101328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).