N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide

C33H35FN6O2 — CID 155101440

IUPACN-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCc3ccc(-c4cc(C(C)C)ncn4)cc32)cc1
InChIInChI=1S/C33H35FN6O2/c1-18(2)27-16-28(36-17-35-27)23-6-5-21-9-12-25(26(21)15-23)30(38-32(42)33(34)13-14-33)31(41)37-24-10-7-22(8-11-24)29-19(3)39-40-20(29)4/h5-8,10-11,15-18,25,30H,9,12-14H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)/t25-,30+/m1/s1
InChIKeyHTHBGQFUVYMCNY-RNAHPLFWSA-N
MW566.68 g/mol
LogP5.93
Rot. Bonds8

About N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide

N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 155101440) has the molecular formula C33H35FN6O2 and a molecular weight of 566.68 g/mol. Its IUPAC name is N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide
PubChem CID155101440
Molecular FormulaC33H35FN6O2
Molecular Weight566.68 g/mol
Exact Mass566.28
IUPAC NameN-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCc3ccc(-c4cc(C(C)C)ncn4)cc32)cc1
InChIInChI=1S/C33H35FN6O2/c1-18(2)27-16-28(36-17-35-27)23-6-5-21-9-12-25(26(21)15-23)30(38-32(42)33(34)13-14-33)31(41)37-24-10-7-22(8-11-24)29-19(3)39-40-20(29)4/h5-8,10-11,15-18,25,30H,9,12-14H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)/t25-,30+/m1/s1
InChIKeyHTHBGQFUVYMCNY-RNAHPLFWSA-N
XLogP5.93
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-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]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide (CID 155101440) is N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCc3ccc(-c4cc(C(C)C)ncn4)cc32)cc1.
What is the InChIKey of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is HTHBGQFUVYMCNY-RNAHPLFWSA-N. The full InChI is InChI=1S/C33H35FN6O2/c1-18(2)27-16-28(36-17-35-27)23-6-5-21-9-12-25(26(21)15-23)30(38-32(42)33(34)13-14-33)31(41)37-24-10-7-22(8-11-24)29-19(3)39-40-20(29)4/h5-8,10-11,15-18,25,30H,9,12-14H2,1-4H3,(H,37,41)(H,38,42)(H,39,40)/t25-,30+/m1/s1.
What are the key properties of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide?
N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 566.68 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-(6-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 155101440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).