1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide

C36H37FN6O4 — CID 167078902

IUPAC1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide
SMILESCn1cncc1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCCc3ccc(-c4ccnc(N5CC6C[C@@H]5CO6)c4)cc32)cc1O
InChIInChI=1S/C36H37FN6O4/c1-42-20-38-17-30(42)28-8-7-24(15-31(28)44)40-34(45)33(41-35(46)36(37)10-11-36)27-4-2-3-21-5-6-22(13-29(21)27)23-9-12-39-32(14-23)43-18-26-16-25(43)19-47-26/h5-9,12-15,17,20,25-27,33,44H,2-4,10-11,16,18-19H2,1H3,(H,40,45)(H,41,46)/t25-,26?,27-,33+/m1/s1
InChIKeyYUDWURJMTNXLFQ-GFCPUBMASA-N
MW636.73 g/mol
LogP4.88
Rot. Bonds8

About 1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide

1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide (PubChem CID 167078902) has the molecular formula C36H37FN6O4 and a molecular weight of 636.73 g/mol. Its IUPAC name is 1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide
PubChem CID167078902
Molecular FormulaC36H37FN6O4
Molecular Weight636.73 g/mol
Exact Mass636.29
IUPAC Name1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide
SMILESCn1cncc1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCCc3ccc(-c4ccnc(N5CC6C[C@@H]5CO6)c4)cc32)cc1O
InChIInChI=1S/C36H37FN6O4/c1-42-20-38-17-30(42)28-8-7-24(15-31(28)44)40-34(45)33(41-35(46)36(37)10-11-36)27-4-2-3-21-5-6-22(13-29(21)27)23-9-12-39-32(14-23)43-18-26-16-25(43)19-47-26/h5-9,12-15,17,20,25-27,33,44H,2-4,10-11,16,18-19H2,1H3,(H,40,45)(H,41,46)/t25-,26?,27-,33+/m1/s1
InChIKeyYUDWURJMTNXLFQ-GFCPUBMASA-N
XLogP4.88
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.73
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide (CID 167078902) is 1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide is Cn1cncc1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCCc3ccc(-c4ccnc(N5CC6C[C@@H]5CO6)c4)cc32)cc1O.
What is the InChIKey of 1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide?
The InChIKey is YUDWURJMTNXLFQ-GFCPUBMASA-N. The full InChI is InChI=1S/C36H37FN6O4/c1-42-20-38-17-30(42)28-8-7-24(15-31(28)44)40-34(45)33(41-35(46)36(37)10-11-36)27-4-2-3-21-5-6-22(13-29(21)27)23-9-12-39-32(14-23)43-18-26-16-25(43)19-47-26/h5-9,12-15,17,20,25-27,33,44H,2-4,10-11,16,18-19H2,1H3,(H,40,45)(H,41,46)/t25-,26?,27-,33+/m1/s1.
What are the key properties of 1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide?
1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide has a molecular weight of 636.73 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-[(1S)-2-[3-hydroxy-4-(3-methylimidazol-4-yl)anilino]-1-[(1R)-7-[2-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167078902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).