[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone

C35H34F3N7O — CID 119099044

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5c6c([nH]c45)CCCC6)CC3)nc2)c1
InChIInChI=1S/C35H34F3N7O/c1-21-17-29(42-32(18-21)44-31-19-23(11-14-39-31)35(36,37)38)22-9-10-30(40-20-22)41-24-12-15-45(16-13-24)34(46)27-7-4-6-26-25-5-2-3-8-28(25)43-33(26)27/h4,6-7,9-11,14,17-20,24,43H,2-3,5,8,12-13,15-16H2,1H3,(H,40,41)(H,39,42,44)
InChIKeyLBRSGIXXKZBWJA-UHFFFAOYSA-N
MW625.70 g/mol
LogP7.69
Rot. Bonds6

About [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone (PubChem CID 119099044) has the molecular formula C35H34F3N7O and a molecular weight of 625.70 g/mol. Its IUPAC name is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
PubChem CID119099044
Molecular FormulaC35H34F3N7O
Molecular Weight625.70 g/mol
Exact Mass625.28
IUPAC Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5c6c([nH]c45)CCCC6)CC3)nc2)c1
InChIInChI=1S/C35H34F3N7O/c1-21-17-29(42-32(18-21)44-31-19-23(11-14-39-31)35(36,37)38)22-9-10-30(40-20-22)41-24-12-15-45(16-13-24)34(46)27-7-4-6-26-25-5-2-3-8-28(25)43-33(26)27/h4,6-7,9-11,14,17-20,24,43H,2-3,5,8,12-13,15-16H2,1H3,(H,40,41)(H,39,42,44)
InChIKeyLBRSGIXXKZBWJA-UHFFFAOYSA-N
XLogP7.69
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone (CID 119099044) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone.
What is the SMILES notation for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5c6c([nH]c45)CCCC6)CC3)nc2)c1.
What is the InChIKey of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?
The InChIKey is LBRSGIXXKZBWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O/c1-21-17-29(42-32(18-21)44-31-19-23(11-14-39-31)35(36,37)38)22-9-10-30(40-20-22)41-24-12-15-45(16-13-24)34(46)27-7-4-6-26-25-5-2-3-8-28(25)43-33(26)27/h4,6-7,9-11,14,17-20,24,43H,2-3,5,8,12-13,15-16H2,1H3,(H,40,41)(H,39,42,44).
What are the key properties of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone has a molecular weight of 625.70 g/mol, XLogP of 7.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-(6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone is sourced from PubChem (CID 119099044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).