N-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C33H34ClN9O2 — CID 155101302

IUPACN-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCNC1CN(c2cc(-c3ccc(Cl)c(CC(NC(=O)c4ccnn4C)C(=O)Nc4ccc(-c5cncn5C)cc4)c3)ccn2)C1
InChIInChI=1S/C33H34ClN9O2/c1-35-26-18-43(19-26)31-16-23(10-12-37-31)22-6-9-27(34)24(14-22)15-28(40-33(45)29-11-13-38-42(29)3)32(44)39-25-7-4-21(5-8-25)30-17-36-20-41(30)2/h4-14,16-17,20,26,28,35H,15,18-19H2,1-3H3,(H,39,44)(H,40,45)
InChIKeyGBFWIGVWOPPBMU-UHFFFAOYSA-N
MW624.15 g/mol
LogP3.92
Rot. Bonds10

About N-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 155101302) has the molecular formula C33H34ClN9O2 and a molecular weight of 624.15 g/mol. Its IUPAC name is N-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID155101302
Molecular FormulaC33H34ClN9O2
Molecular Weight624.15 g/mol
Exact Mass623.25
IUPAC NameN-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCNC1CN(c2cc(-c3ccc(Cl)c(CC(NC(=O)c4ccnn4C)C(=O)Nc4ccc(-c5cncn5C)cc4)c3)ccn2)C1
InChIInChI=1S/C33H34ClN9O2/c1-35-26-18-43(19-26)31-16-23(10-12-37-31)22-6-9-27(34)24(14-22)15-28(40-33(45)29-11-13-38-42(29)3)32(44)39-25-7-4-21(5-8-25)30-17-36-20-41(30)2/h4-14,16-17,20,26,28,35H,15,18-19H2,1-3H3,(H,39,44)(H,40,45)
InChIKeyGBFWIGVWOPPBMU-UHFFFAOYSA-N
XLogP3.92
TPSA122.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.15
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 155101302) is N-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is CNC1CN(c2cc(-c3ccc(Cl)c(CC(NC(=O)c4ccnn4C)C(=O)Nc4ccc(-c5cncn5C)cc4)c3)ccn2)C1.
What is the InChIKey of N-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is GBFWIGVWOPPBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN9O2/c1-35-26-18-43(19-26)31-16-23(10-12-37-31)22-6-9-27(34)24(14-22)15-28(40-33(45)29-11-13-38-42(29)3)32(44)39-25-7-4-21(5-8-25)30-17-36-20-41(30)2/h4-14,16-17,20,26,28,35H,15,18-19H2,1-3H3,(H,39,44)(H,40,45).
What are the key properties of N-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 624.15 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-5-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155101302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).