N-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C31H34ClFN6O3 — CID 46244496

IUPACN-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cc(F)cc(Cl)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H34ClFN6O3/c1-38-8-10-39(11-9-38)24-2-4-26(29(17-24)34-23-6-12-41-13-7-23)31(40)35-30-27-18-25(3-5-28(27)36-37-30)42-19-20-14-21(32)16-22(33)15-20/h2-5,14-18,23,34H,6-13,19H2,1H3,(H2,35,36,37,40)
InChIKeyBNOCYKGQJNVFAN-UHFFFAOYSA-N
MW593.10 g/mol
LogP5.53
Rot. Bonds8

About N-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 46244496) has the molecular formula C31H34ClFN6O3 and a molecular weight of 593.10 g/mol. Its IUPAC name is N-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID46244496
Molecular FormulaC31H34ClFN6O3
Molecular Weight593.10 g/mol
Exact Mass592.24
IUPAC NameN-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cc(F)cc(Cl)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H34ClFN6O3/c1-38-8-10-39(11-9-38)24-2-4-26(29(17-24)34-23-6-12-41-13-7-23)31(40)35-30-27-18-25(3-5-28(27)36-37-30)42-19-20-14-21(32)16-22(33)15-20/h2-5,14-18,23,34H,6-13,19H2,1H3,(H2,35,36,37,40)
InChIKeyBNOCYKGQJNVFAN-UHFFFAOYSA-N
XLogP5.53
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.10
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 46244496) is N-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5cc(F)cc(Cl)c5)cc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is BNOCYKGQJNVFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN6O3/c1-38-8-10-39(11-9-38)24-2-4-26(29(17-24)34-23-6-12-41-13-7-23)31(40)35-30-27-18-25(3-5-28(27)36-37-30)42-19-20-14-21(32)16-22(33)15-20/h2-5,14-18,23,34H,6-13,19H2,1H3,(H2,35,36,37,40).
What are the key properties of N-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 593.10 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chloro-5-fluorophenyl)methoxy]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 46244496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).