1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone

C44H41F6N7O3 — CID 137456367

IUPAC1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone
SMILESO=C(c1cc2ncc(N3CCOC(c4ccc(C5CCN(C(=O)c6cc7ncccc7[nH]6)CC5)c(C(F)(F)F)c4)C3)cc2[nH]1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C44H41F6N7O3/c45-43(46,47)32-5-2-1-4-30(32)26-9-14-56(15-10-26)42(59)39-23-36-37(54-39)21-29(24-52-36)57-18-19-60-40(25-57)28-7-8-31(33(20-28)44(48,49)50)27-11-16-55(17-12-27)41(58)38-22-35-34(53-38)6-3-13-51-35/h1-8,13,20-24,26-27,40,53-54H,9-12,14-19,25H2
InChIKeyONRYPCDWJIGUPD-UHFFFAOYSA-N
MW829.85 g/mol
LogP9.09
Rot. Bonds6

About 1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone

1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone (PubChem CID 137456367) has the molecular formula C44H41F6N7O3 and a molecular weight of 829.85 g/mol. Its IUPAC name is 1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone
PubChem CID137456367
Molecular FormulaC44H41F6N7O3
Molecular Weight829.85 g/mol
Exact Mass829.32
IUPAC Name1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone
SMILESO=C(c1cc2ncc(N3CCOC(c4ccc(C5CCN(C(=O)c6cc7ncccc7[nH]6)CC5)c(C(F)(F)F)c4)C3)cc2[nH]1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C44H41F6N7O3/c45-43(46,47)32-5-2-1-4-30(32)26-9-14-56(15-10-26)42(59)39-23-36-37(54-39)21-29(24-52-36)57-18-19-60-40(25-57)28-7-8-31(33(20-28)44(48,49)50)27-11-16-55(17-12-27)41(58)38-22-35-34(53-38)6-3-13-51-35/h1-8,13,20-24,26-27,40,53-54H,9-12,14-19,25H2
InChIKeyONRYPCDWJIGUPD-UHFFFAOYSA-N
XLogP9.09
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.85
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone?
The IUPAC name of 1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone (CID 137456367) is 1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone?
The canonical SMILES for 1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone is O=C(c1cc2ncc(N3CCOC(c4ccc(C5CCN(C(=O)c6cc7ncccc7[nH]6)CC5)c(C(F)(F)F)c4)C3)cc2[nH]1)N1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone?
The InChIKey is ONRYPCDWJIGUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41F6N7O3/c45-43(46,47)32-5-2-1-4-30(32)26-9-14-56(15-10-26)42(59)39-23-36-37(54-39)21-29(24-52-36)57-18-19-60-40(25-57)28-7-8-31(33(20-28)44(48,49)50)27-11-16-55(17-12-27)41(58)38-22-35-34(53-38)6-3-13-51-35/h1-8,13,20-24,26-27,40,53-54H,9-12,14-19,25H2.
What are the key properties of 1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone?
1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone has a molecular weight of 829.85 g/mol, XLogP of 9.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)-4-[4-[2-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]morpholin-2-yl]phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 137456367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).