5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide

C54H55FN8O5 — CID 169157705

IUPAC5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2cnc3c(cnn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2F)CC3)n1C
InChIInChI=1S/C54H55FN8O5/c1-35-24-37-10-8-9-11-40(37)34-62(35)53(65)48-27-42-33-61(51(64)28-39-14-15-45(29-49(39)55)68-23-20-60-18-21-67-22-19-60)17-16-38(42)26-47(48)50-30-46(36(2)58(50)3)54(66)63(43-12-6-5-7-13-43)44-25-41-31-57-59(4)52(41)56-32-44/h5-15,25-27,29-32,35H,16-24,28,33-34H2,1-4H3/t35-/m1/s1
InChIKeyXFFVXKYJLBFFMJ-PGUFJCEWSA-N
MW915.08 g/mol
LogP7.83
Rot. Bonds11

About 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide

5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide (PubChem CID 169157705) has the molecular formula C54H55FN8O5 and a molecular weight of 915.08 g/mol. Its IUPAC name is 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide
PubChem CID169157705
Molecular FormulaC54H55FN8O5
Molecular Weight915.08 g/mol
Exact Mass914.43
IUPAC Name5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)N(c2ccccc2)c2cnc3c(cnn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2F)CC3)n1C
InChIInChI=1S/C54H55FN8O5/c1-35-24-37-10-8-9-11-40(37)34-62(35)53(65)48-27-42-33-61(51(64)28-39-14-15-45(29-49(39)55)68-23-20-60-18-21-67-22-19-60)17-16-38(42)26-47(48)50-30-46(36(2)58(50)3)54(66)63(43-12-6-5-7-13-43)44-25-41-31-57-59(4)52(41)56-32-44/h5-15,25-27,29-32,35H,16-24,28,33-34H2,1-4H3/t35-/m1/s1
InChIKeyXFFVXKYJLBFFMJ-PGUFJCEWSA-N
XLogP7.83
TPSA118.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.08
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide (CID 169157705) is 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccccc2)c2cnc3c(cnn3C)c2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(OCCN4CCOCC4)cc2F)CC3)n1C.
What is the InChIKey of 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide?
The InChIKey is XFFVXKYJLBFFMJ-PGUFJCEWSA-N. The full InChI is InChI=1S/C54H55FN8O5/c1-35-24-37-10-8-9-11-40(37)34-62(35)53(65)48-27-42-33-61(51(64)28-39-14-15-45(29-49(39)55)68-23-20-60-18-21-67-22-19-60)17-16-38(42)26-47(48)50-30-46(36(2)58(50)3)54(66)63(43-12-6-5-7-13-43)44-25-41-31-57-59(4)52(41)56-32-44/h5-15,25-27,29-32,35H,16-24,28,33-34H2,1-4H3/t35-/m1/s1.
What are the key properties of 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide?
5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide has a molecular weight of 915.08 g/mol, XLogP of 7.83, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-dimethyl-N-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 169157705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).