N-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide

C29H27N7O — CID 162720084

IUPACN-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(Nc2cc3ccccc3c(Nc3ccc(-c4cn[nH]c4)cc3)n2)c1)N1CCCC1
InChIInChI=1S/C29H27N7O/c37-29(36-14-3-4-15-36)34-25-8-5-7-24(17-25)32-27-16-21-6-1-2-9-26(21)28(35-27)33-23-12-10-20(11-13-23)22-18-30-31-19-22/h1-2,5-13,16-19H,3-4,14-15H2,(H,30,31)(H,34,37)(H2,32,33,35)
InChIKeyLSNFLQFHQCNPFC-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.74
Rot. Bonds6

About N-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide

N-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 162720084) has the molecular formula C29H27N7O and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID162720084
Molecular FormulaC29H27N7O
Molecular Weight489.58 g/mol
Exact Mass489.23
IUPAC NameN-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(Nc2cc3ccccc3c(Nc3ccc(-c4cn[nH]c4)cc3)n2)c1)N1CCCC1
InChIInChI=1S/C29H27N7O/c37-29(36-14-3-4-15-36)34-25-8-5-7-24(17-25)32-27-16-21-6-1-2-9-26(21)28(35-27)33-23-12-10-20(11-13-23)22-18-30-31-19-22/h1-2,5-13,16-19H,3-4,14-15H2,(H,30,31)(H,34,37)(H2,32,33,35)
InChIKeyLSNFLQFHQCNPFC-UHFFFAOYSA-N
XLogP6.74
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 162720084) is N-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide is O=C(Nc1cccc(Nc2cc3ccccc3c(Nc3ccc(-c4cn[nH]c4)cc3)n2)c1)N1CCCC1.
What is the InChIKey of N-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is LSNFLQFHQCNPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O/c37-29(36-14-3-4-15-36)34-25-8-5-7-24(17-25)32-27-16-21-6-1-2-9-26(21)28(35-27)33-23-12-10-20(11-13-23)22-18-30-31-19-22/h1-2,5-13,16-19H,3-4,14-15H2,(H,30,31)(H,34,37)(H2,32,33,35).
What are the key properties of N-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 6.74, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[4-(1H-pyrazol-4-yl)anilino]isoquinolin-3-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 162720084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).