1-fluoro-N-[(1S)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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

C35H36FN7O3 — CID 155101430

IUPAC1-fluoro-N-[(1S)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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
SMILESCn1cnnc1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCCc3ccc(-c4ccnc(N5C[C@H]6C[C@@H]5CO6)c4)cc32)cc1
InChIInChI=1S/C35H36FN7O3/c1-42-20-38-41-32(42)22-7-9-25(10-8-22)39-33(44)31(40-34(45)35(36)12-13-35)28-4-2-3-21-5-6-23(15-29(21)28)24-11-14-37-30(16-24)43-18-27-17-26(43)19-46-27/h5-11,14-16,20,26-28,31H,2-4,12-13,17-19H2,1H3,(H,39,44)(H,40,45)/t26-,27-,28-,31+/m1/s1
InChIKeyYUEYXYAKGRUNKN-WIXZECKYSA-N
MW621.72 g/mol
LogP4.57
Rot. Bonds8

About 1-fluoro-N-[(1S)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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 155101430) has the molecular formula C35H36FN7O3 and a molecular weight of 621.72 g/mol. Its IUPAC name is 1-fluoro-N-[(1S)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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 CID155101430
Molecular FormulaC35H36FN7O3
Molecular Weight621.72 g/mol
Exact Mass621.29
IUPAC Name1-fluoro-N-[(1S)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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
SMILESCn1cnnc1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCCc3ccc(-c4ccnc(N5C[C@H]6C[C@@H]5CO6)c4)cc32)cc1
InChIInChI=1S/C35H36FN7O3/c1-42-20-38-41-32(42)22-7-9-25(10-8-22)39-33(44)31(40-34(45)35(36)12-13-35)28-4-2-3-21-5-6-23(15-29(21)28)24-11-14-37-30(16-24)43-18-27-17-26(43)19-46-27/h5-11,14-16,20,26-28,31H,2-4,12-13,17-19H2,1H3,(H,39,44)(H,40,45)/t26-,27-,28-,31+/m1/s1
InChIKeyYUEYXYAKGRUNKN-WIXZECKYSA-N
XLogP4.57
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.72
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-fluoro-N-[(1S)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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 155101430) is 1-fluoro-N-[(1S)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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 Cn1cnnc1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCCc3ccc(-c4ccnc(N5C[C@H]6C[C@@H]5CO6)c4)cc32)cc1.
What is the InChIKey of 1-fluoro-N-[(1S)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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 YUEYXYAKGRUNKN-WIXZECKYSA-N. The full InChI is InChI=1S/C35H36FN7O3/c1-42-20-38-41-32(42)22-7-9-25(10-8-22)39-33(44)31(40-34(45)35(36)12-13-35)28-4-2-3-21-5-6-23(15-29(21)28)24-11-14-37-30(16-24)43-18-27-17-26(43)19-46-27/h5-11,14-16,20,26-28,31H,2-4,12-13,17-19H2,1H3,(H,39,44)(H,40,45)/t26-,27-,28-,31+/m1/s1.
What are the key properties of 1-fluoro-N-[(1S)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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 621.72 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-[(1S)-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-[(1R)-7-[2-[(1R,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 155101430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).