[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone

C30H26F3N7O2 — CID 70984149

IUPAC[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4ccc5cc[nH]c5n4)CC3)nc2)c1
InChIInChI=1S/C30H26F3N7O2/c1-18-14-23(37-26(15-18)39-25-16-21(7-11-34-25)30(31,32)33)20-3-5-24(36-17-20)29(42)8-12-40(13-9-29)28(41)22-4-2-19-6-10-35-27(19)38-22/h2-7,10-11,14-17,42H,8-9,12-13H2,1H3,(H,35,38)(H,34,37,39)
InChIKeyXCZCZMYBGBDAPR-UHFFFAOYSA-N
MW573.58 g/mol
LogP5.61
Rot. Bonds5

About [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone

[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone (PubChem CID 70984149) has the molecular formula C30H26F3N7O2 and a molecular weight of 573.58 g/mol. Its IUPAC name is [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
PubChem CID70984149
Molecular FormulaC30H26F3N7O2
Molecular Weight573.58 g/mol
Exact Mass573.21
IUPAC Name[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4ccc5cc[nH]c5n4)CC3)nc2)c1
InChIInChI=1S/C30H26F3N7O2/c1-18-14-23(37-26(15-18)39-25-16-21(7-11-34-25)30(31,32)33)20-3-5-24(36-17-20)29(42)8-12-40(13-9-29)28(41)22-4-2-19-6-10-35-27(19)38-22/h2-7,10-11,14-17,42H,8-9,12-13H2,1H3,(H,35,38)(H,34,37,39)
InChIKeyXCZCZMYBGBDAPR-UHFFFAOYSA-N
XLogP5.61
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.58
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone?
The IUPAC name of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone (CID 70984149) is [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone?
The canonical SMILES for [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4ccc5cc[nH]c5n4)CC3)nc2)c1.
What is the InChIKey of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone?
The InChIKey is XCZCZMYBGBDAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O2/c1-18-14-23(37-26(15-18)39-25-16-21(7-11-34-25)30(31,32)33)20-3-5-24(36-17-20)29(42)8-12-40(13-9-29)28(41)22-4-2-19-6-10-35-27(19)38-22/h2-7,10-11,14-17,42H,8-9,12-13H2,1H3,(H,35,38)(H,34,37,39).
What are the key properties of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone?
[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone has a molecular weight of 573.58 g/mol, XLogP of 5.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone is sourced from PubChem (CID 70984149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).