N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide

C52H55F2N7O6 — CID 169157287

IUPACN-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
SMILESCOC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccccc3)c3cnn(C(F)F)c3)c(C)n1C)CCN(C(=O)Cc1ccc(OCCN3CCOCC3)cc1)C2
InChIInChI=1S/C52H55F2N7O6/c1-35-45(51(64)61(41-11-5-4-6-12-41)43-30-55-60(33-43)52(53)54)29-48(56(35)2)46-27-38-17-18-58(49(62)25-36-13-15-44(16-14-36)67-24-21-57-19-22-66-23-20-57)31-40(38)28-47(46)50(63)59-32-39-10-8-7-9-37(39)26-42(59)34-65-3/h4-16,27-30,33,42,52H,17-26,31-32,34H2,1-3H3/t42-/m0/s1
InChIKeyICRYCUWSSJDJNN-WBCKFURZSA-N
MW912.05 g/mol
LogP7.62
Rot. Bonds14

About N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide

N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide (PubChem CID 169157287) has the molecular formula C52H55F2N7O6 and a molecular weight of 912.05 g/mol. Its IUPAC name is N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
PubChem CID169157287
Molecular FormulaC52H55F2N7O6
Molecular Weight912.05 g/mol
Exact Mass911.42
IUPAC NameN-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide
SMILESCOC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccccc3)c3cnn(C(F)F)c3)c(C)n1C)CCN(C(=O)Cc1ccc(OCCN3CCOCC3)cc1)C2
InChIInChI=1S/C52H55F2N7O6/c1-35-45(51(64)61(41-11-5-4-6-12-41)43-30-55-60(33-43)52(53)54)29-48(56(35)2)46-27-38-17-18-58(49(62)25-36-13-15-44(16-14-36)67-24-21-57-19-22-66-23-20-57)31-40(38)28-47(46)50(63)59-32-39-10-8-7-9-37(39)26-42(59)34-65-3/h4-16,27-30,33,42,52H,17-26,31-32,34H2,1-3H3/t42-/m0/s1
InChIKeyICRYCUWSSJDJNN-WBCKFURZSA-N
XLogP7.62
TPSA114.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.05
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide (CID 169157287) is N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide is COC[C@@H]1Cc2ccccc2CN1C(=O)c1cc2c(cc1-c1cc(C(=O)N(c3ccccc3)c3cnn(C(F)F)c3)c(C)n1C)CCN(C(=O)Cc1ccc(OCCN3CCOCC3)cc1)C2.
What is the InChIKey of N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
The InChIKey is ICRYCUWSSJDJNN-WBCKFURZSA-N. The full InChI is InChI=1S/C52H55F2N7O6/c1-35-45(51(64)61(41-11-5-4-6-12-41)43-30-55-60(33-43)52(53)54)29-48(56(35)2)46-27-38-17-18-58(49(62)25-36-13-15-44(16-14-36)67-24-21-57-19-22-66-23-20-57)31-40(38)28-47(46)50(63)59-32-39-10-8-7-9-37(39)26-42(59)34-65-3/h4-16,27-30,33,42,52H,17-26,31-32,34H2,1-3H3/t42-/m0/s1.
What are the key properties of N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide?
N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide has a molecular weight of 912.05 g/mol, XLogP of 7.62, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(difluoromethyl)pyrazol-4-yl]-5-[7-[(3S)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 169157287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).