1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid

C38H42F3N7O5S — CID 175148877

IUPAC1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid
SMILESO=C(c1c(F)ccc(N(N2CC[C@@H](F)C2)S(=O)O)c1F)c1c[nH]c2ncc(-c3ccc(N4CCC(CN5CCN(C6(C(=O)O)CC6)CC5)CC4)cc3)cc12
InChIInChI=1S/C38H42F3N7O5S/c39-27-9-14-47(23-27)48(54(52)53)32-6-5-31(40)33(34(32)41)35(49)30-21-43-36-29(30)19-26(20-42-36)25-1-3-28(4-2-25)45-12-7-24(8-13-45)22-44-15-17-46(18-16-44)38(10-11-38)37(50)51/h1-6,19-21,24,27H,7-18,22-23H2,(H,42,43)(H,50,51)(H,52,53)/t27-/m1/s1
InChIKeyZBJIJAZBDHHMRF-HHHXNRCGSA-N
MW765.86 g/mol
LogP5.09
Rot. Bonds11

About 1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid

1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid (PubChem CID 175148877) has the molecular formula C38H42F3N7O5S and a molecular weight of 765.86 g/mol. Its IUPAC name is 1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid
PubChem CID175148877
Molecular FormulaC38H42F3N7O5S
Molecular Weight765.86 g/mol
Exact Mass765.29
IUPAC Name1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid
SMILESO=C(c1c(F)ccc(N(N2CC[C@@H](F)C2)S(=O)O)c1F)c1c[nH]c2ncc(-c3ccc(N4CCC(CN5CCN(C6(C(=O)O)CC6)CC5)CC4)cc3)cc12
InChIInChI=1S/C38H42F3N7O5S/c39-27-9-14-47(23-27)48(54(52)53)32-6-5-31(40)33(34(32)41)35(49)30-21-43-36-29(30)19-26(20-42-36)25-1-3-28(4-2-25)45-12-7-24(8-13-45)22-44-15-17-46(18-16-44)38(10-11-38)37(50)51/h1-6,19-21,24,27H,7-18,22-23H2,(H,42,43)(H,50,51)(H,52,53)/t27-/m1/s1
InChIKeyZBJIJAZBDHHMRF-HHHXNRCGSA-N
XLogP5.09
TPSA136.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.86
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid (CID 175148877) is 1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid is O=C(c1c(F)ccc(N(N2CC[C@@H](F)C2)S(=O)O)c1F)c1c[nH]c2ncc(-c3ccc(N4CCC(CN5CCN(C6(C(=O)O)CC6)CC5)CC4)cc3)cc12.
What is the InChIKey of 1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid?
The InChIKey is ZBJIJAZBDHHMRF-HHHXNRCGSA-N. The full InChI is InChI=1S/C38H42F3N7O5S/c39-27-9-14-47(23-27)48(54(52)53)32-6-5-31(40)33(34(32)41)35(49)30-21-43-36-29(30)19-26(20-42-36)25-1-3-28(4-2-25)45-12-7-24(8-13-45)22-44-15-17-46(18-16-44)38(10-11-38)37(50)51/h1-6,19-21,24,27H,7-18,22-23H2,(H,42,43)(H,50,51)(H,52,53)/t27-/m1/s1.
What are the key properties of 1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid?
1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid has a molecular weight of 765.86 g/mol, XLogP of 5.09, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175148877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).