[1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone

C31H33FN6O — CID 177169897

IUPAC[1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone
SMILESCCc1cnccc1-c1cc(C(=O)N2Cc3cnn(C)c3C2)cc2c(F)c([C@@H]3CCCNC3)n(C=C3CC3)c12
InChIInChI=1S/C31H33FN6O/c1-3-20-13-34-10-8-24(20)25-11-22(31(39)37-17-23-15-35-36(2)27(23)18-37)12-26-28(32)29(21-5-4-9-33-14-21)38(30(25)26)16-19-6-7-19/h8,10-13,15-16,21,33H,3-7,9,14,17-18H2,1-2H3/t21-/m1/s1
InChIKeyYFGNWGDDHNOQOL-OAQYLSRUSA-N
MW524.64 g/mol
LogP5.40
Rot. Bonds5

About [1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone

[1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone (PubChem CID 177169897) has the molecular formula C31H33FN6O and a molecular weight of 524.64 g/mol. Its IUPAC name is [1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone
PubChem CID177169897
Molecular FormulaC31H33FN6O
Molecular Weight524.64 g/mol
Exact Mass524.27
IUPAC Name[1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone
SMILESCCc1cnccc1-c1cc(C(=O)N2Cc3cnn(C)c3C2)cc2c(F)c([C@@H]3CCCNC3)n(C=C3CC3)c12
InChIInChI=1S/C31H33FN6O/c1-3-20-13-34-10-8-24(20)25-11-22(31(39)37-17-23-15-35-36(2)27(23)18-37)12-26-28(32)29(21-5-4-9-33-14-21)38(30(25)26)16-19-6-7-19/h8,10-13,15-16,21,33H,3-7,9,14,17-18H2,1-2H3/t21-/m1/s1
InChIKeyYFGNWGDDHNOQOL-OAQYLSRUSA-N
XLogP5.40
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone?
The IUPAC name of [1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone (CID 177169897) is [1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone.
What is the SMILES notation for [1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone?
The canonical SMILES for [1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone is CCc1cnccc1-c1cc(C(=O)N2Cc3cnn(C)c3C2)cc2c(F)c([C@@H]3CCCNC3)n(C=C3CC3)c12.
What is the InChIKey of [1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone?
The InChIKey is YFGNWGDDHNOQOL-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H33FN6O/c1-3-20-13-34-10-8-24(20)25-11-22(31(39)37-17-23-15-35-36(2)27(23)18-37)12-26-28(32)29(21-5-4-9-33-14-21)38(30(25)26)16-19-6-7-19/h8,10-13,15-16,21,33H,3-7,9,14,17-18H2,1-2H3/t21-/m1/s1.
What are the key properties of [1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone?
[1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone has a molecular weight of 524.64 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylidenemethyl)-7-(3-ethyl-4-pyridinyl)-3-fluoro-2-[(3R)-piperidin-3-yl]indol-5-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone is sourced from PubChem (CID 177169897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).