(2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

C25H24N6O3 — CID 118735791

IUPAC(2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCc1noc(C)c1Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIInChI=1S/C25H24N6O3/c1-15-21(16(2)34-30-15)14-31-24-10-9-19(12-20(24)23(13-26)29-31)33-18-7-5-17(6-8-18)28-25(32)22-4-3-11-27-22/h5-10,12,22,27H,3-4,11,14H2,1-2H3,(H,28,32)/t22-/m0/s1
InChIKeyVXVMWRWEKHARRO-QFIPXVFZSA-N
MW456.51 g/mol
LogP4.04
Rot. Bonds6

About (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (PubChem CID 118735791) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
PubChem CID118735791
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name(2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide
SMILESCc1noc(C)c1Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIInChI=1S/C25H24N6O3/c1-15-21(16(2)34-30-15)14-31-24-10-9-19(12-20(24)23(13-26)29-31)33-18-7-5-17(6-8-18)28-25(32)22-4-3-11-27-22/h5-10,12,22,27H,3-4,11,14H2,1-2H3,(H,28,32)/t22-/m0/s1
InChIKeyVXVMWRWEKHARRO-QFIPXVFZSA-N
XLogP4.04
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide (CID 118735791) is (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is Cc1noc(C)c1Cn1nc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21.
What is the InChIKey of (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
The InChIKey is VXVMWRWEKHARRO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-15-21(16(2)34-30-15)14-31-24-10-9-19(12-20(24)23(13-26)29-31)33-18-7-5-17(6-8-18)28-25(32)22-4-3-11-27-22/h5-10,12,22,27H,3-4,11,14H2,1-2H3,(H,28,32)/t22-/m0/s1.
What are the key properties of (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118735791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).