N-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide

C37H40FN7O2 — CID 155690901

IUPACN-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide
SMILESCc1cnn(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCCc3ccc(-c4ccnc(N5C[C@@H]6C[C@H]5CN6)c4)cc32)cc1
InChIInChI=1S/C37H40FN7O2/c1-22-19-41-44(2)34(22)24-8-10-27(11-9-24)42-35(46)33(43-36(47)37(38)13-14-37)30-5-3-4-23-6-7-25(16-31(23)30)26-12-15-39-32(17-26)45-21-28-18-29(45)20-40-28/h6-12,15-17,19,28-30,33,40H,3-5,13-14,18,20-21H2,1-2H3,(H,42,46)(H,43,47)/t28-,29-,30+,33-/m0/s1
InChIKeyKYNUGZRHPBGVML-MYDMSWGXSA-N
MW633.77 g/mol
LogP5.05
Rot. Bonds8

About N-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide

N-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 155690901) has the molecular formula C37H40FN7O2 and a molecular weight of 633.77 g/mol. Its IUPAC name is N-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide
PubChem CID155690901
Molecular FormulaC37H40FN7O2
Molecular Weight633.77 g/mol
Exact Mass633.32
IUPAC NameN-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide
SMILESCc1cnn(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCCc3ccc(-c4ccnc(N5C[C@@H]6C[C@H]5CN6)c4)cc32)cc1
InChIInChI=1S/C37H40FN7O2/c1-22-19-41-44(2)34(22)24-8-10-27(11-9-24)42-35(46)33(43-36(47)37(38)13-14-37)30-5-3-4-23-6-7-25(16-31(23)30)26-12-15-39-32(17-26)45-21-28-18-29(45)20-40-28/h6-12,15-17,19,28-30,33,40H,3-5,13-14,18,20-21H2,1-2H3,(H,42,46)(H,43,47)/t28-,29-,30+,33-/m0/s1
InChIKeyKYNUGZRHPBGVML-MYDMSWGXSA-N
XLogP5.05
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide (CID 155690901) is N-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide is Cc1cnn(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)[C@@H]2CCCc3ccc(-c4ccnc(N5C[C@@H]6C[C@H]5CN6)c4)cc32)cc1.
What is the InChIKey of N-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is KYNUGZRHPBGVML-MYDMSWGXSA-N. The full InChI is InChI=1S/C37H40FN7O2/c1-22-19-41-44(2)34(22)24-8-10-27(11-9-24)42-35(46)33(43-36(47)37(38)13-14-37)30-5-3-4-23-6-7-25(16-31(23)30)26-12-15-39-32(17-26)45-21-28-18-29(45)20-40-28/h6-12,15-17,19,28-30,33,40H,3-5,13-14,18,20-21H2,1-2H3,(H,42,46)(H,43,47)/t28-,29-,30+,33-/m0/s1.
What are the key properties of N-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
N-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 633.77 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[4-(1,4-dimethylpyrazol-5-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 155690901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).