N'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide

C26H21ClFN7O — CID 91172068

IUPACN'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide
SMILESCc1ccc(F)cc1-c1ccc(C(=O)N(C)Nc2ncc(Cl)c(Nc3n[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C26H21ClFN7O/c1-15-7-12-18(28)13-20(15)16-8-10-17(11-9-16)25(36)35(2)34-26-29-14-21(27)24(31-26)30-23-19-5-3-4-6-22(19)32-33-23/h3-14H,1-2H3,(H3,29,30,31,32,33,34)
InChIKeyCUQLEJQPQJGFJM-UHFFFAOYSA-N
MW501.95 g/mol
LogP5.96
Rot. Bonds6

About N'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide

N'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide (PubChem CID 91172068) has the molecular formula C26H21ClFN7O and a molecular weight of 501.95 g/mol. Its IUPAC name is N'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide
PubChem CID91172068
Molecular FormulaC26H21ClFN7O
Molecular Weight501.95 g/mol
Exact Mass501.15
IUPAC NameN'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide
SMILESCc1ccc(F)cc1-c1ccc(C(=O)N(C)Nc2ncc(Cl)c(Nc3n[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C26H21ClFN7O/c1-15-7-12-18(28)13-20(15)16-8-10-17(11-9-16)25(36)35(2)34-26-29-14-21(27)24(31-26)30-23-19-5-3-4-6-22(19)32-33-23/h3-14H,1-2H3,(H3,29,30,31,32,33,34)
InChIKeyCUQLEJQPQJGFJM-UHFFFAOYSA-N
XLogP5.96
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.95
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide?
The IUPAC name of N'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide (CID 91172068) is N'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide.
What is the SMILES notation for N'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide?
The canonical SMILES for N'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide is Cc1ccc(F)cc1-c1ccc(C(=O)N(C)Nc2ncc(Cl)c(Nc3n[nH]c4ccccc34)n2)cc1.
What is the InChIKey of N'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide?
The InChIKey is CUQLEJQPQJGFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN7O/c1-15-7-12-18(28)13-20(15)16-8-10-17(11-9-16)25(36)35(2)34-26-29-14-21(27)24(31-26)30-23-19-5-3-4-6-22(19)32-33-23/h3-14H,1-2H3,(H3,29,30,31,32,33,34).
What are the key properties of N'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide?
N'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide has a molecular weight of 501.95 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-chloro-4-(1H-indazol-3-ylamino)pyrimidin-2-yl]-4-(5-fluoro-2-methylphenyl)-N-methylbenzohydrazide is sourced from PubChem (CID 91172068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).