5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

C42H53ClF3N5O6 — CID 166553849

IUPAC5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
SMILESCNC(=O)[C@@H](CCCC1CCC(C(F)(F)F)CC1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
InChIInChI=1S/C42H53ClF3N5O6/c1-24(2)57-36-15-10-26(16-37(36)56-4)41(55)51-21-28-20-50(38(52)17-27-19-48-35-18-30(43)13-14-31(27)35)23-33(32(28)22-51)39(53)49-34(40(54)47-3)7-5-6-25-8-11-29(12-9-25)42(44,45)46/h10,13-16,18-19,24-25,28-29,32-34,48H,5-9,11-12,17,20-23H2,1-4H3,(H,47,54)(H,49,53)/t25?,28?,29?,32?,33?,34-/m1/s1
InChIKeyZTPXYISKYMFTMZ-KLNGNAEFSA-N
MW816.36 g/mol
LogP6.78
Rot. Bonds13

About 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (PubChem CID 166553849) has the molecular formula C42H53ClF3N5O6 and a molecular weight of 816.36 g/mol. Its IUPAC name is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
PubChem CID166553849
Molecular FormulaC42H53ClF3N5O6
Molecular Weight816.36 g/mol
Exact Mass815.36
IUPAC Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
SMILESCNC(=O)[C@@H](CCCC1CCC(C(F)(F)F)CC1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
InChIInChI=1S/C42H53ClF3N5O6/c1-24(2)57-36-15-10-26(16-37(36)56-4)41(55)51-21-28-20-50(38(52)17-27-19-48-35-18-30(43)13-14-31(27)35)23-33(32(28)22-51)39(53)49-34(40(54)47-3)7-5-6-25-8-11-29(12-9-25)42(44,45)46/h10,13-16,18-19,24-25,28-29,32-34,48H,5-9,11-12,17,20-23H2,1-4H3,(H,47,54)(H,49,53)/t25?,28?,29?,32?,33?,34-/m1/s1
InChIKeyZTPXYISKYMFTMZ-KLNGNAEFSA-N
XLogP6.78
TPSA133.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.36
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?
The IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (CID 166553849) is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.
What is the SMILES notation for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?
The canonical SMILES for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is CNC(=O)[C@@H](CCCC1CCC(C(F)(F)F)CC1)NC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21.
What is the InChIKey of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?
The InChIKey is ZTPXYISKYMFTMZ-KLNGNAEFSA-N. The full InChI is InChI=1S/C42H53ClF3N5O6/c1-24(2)57-36-15-10-26(16-37(36)56-4)41(55)51-21-28-20-50(38(52)17-27-19-48-35-18-30(43)13-14-31(27)35)23-33(32(28)22-51)39(53)49-34(40(54)47-3)7-5-6-25-8-11-29(12-9-25)42(44,45)46/h10,13-16,18-19,24-25,28-29,32-34,48H,5-9,11-12,17,20-23H2,1-4H3,(H,47,54)(H,49,53)/t25?,28?,29?,32?,33?,34-/m1/s1.
What are the key properties of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?
5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide has a molecular weight of 816.36 g/mol, XLogP of 6.78, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2R)-1-(methylamino)-1-oxo-5-[4-(trifluoromethyl)cyclohexyl]pentan-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is sourced from PubChem (CID 166553849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).