N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide

C31H28F2N6O3 — CID 89487493

IUPACN-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide
SMILESCCOc1cc(F)c(Cn2nc(-c3nccc(N(C(=O)C4CCOCC4)c4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C31H28F2N6O3/c1-2-42-22-17-25(32)24(26(33)18-22)19-38-27-6-4-3-5-23(27)29(37-38)30-35-14-9-28(36-30)39(21-7-12-34-13-8-21)31(40)20-10-15-41-16-11-20/h3-9,12-14,17-18,20H,2,10-11,15-16,19H2,1H3
InChIKeyBYMOLVWTRRVFBP-UHFFFAOYSA-N
MW570.60 g/mol
LogP5.70
Rot. Bonds8

About N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide

N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide (PubChem CID 89487493) has the molecular formula C31H28F2N6O3 and a molecular weight of 570.60 g/mol. Its IUPAC name is N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide
PubChem CID89487493
Molecular FormulaC31H28F2N6O3
Molecular Weight570.60 g/mol
Exact Mass570.22
IUPAC NameN-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide
SMILESCCOc1cc(F)c(Cn2nc(-c3nccc(N(C(=O)C4CCOCC4)c4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C31H28F2N6O3/c1-2-42-22-17-25(32)24(26(33)18-22)19-38-27-6-4-3-5-23(27)29(37-38)30-35-14-9-28(36-30)39(21-7-12-34-13-8-21)31(40)20-10-15-41-16-11-20/h3-9,12-14,17-18,20H,2,10-11,15-16,19H2,1H3
InChIKeyBYMOLVWTRRVFBP-UHFFFAOYSA-N
XLogP5.70
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide?
The IUPAC name of N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide (CID 89487493) is N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide.
What is the SMILES notation for N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide?
The canonical SMILES for N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide is CCOc1cc(F)c(Cn2nc(-c3nccc(N(C(=O)C4CCOCC4)c4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide?
The InChIKey is BYMOLVWTRRVFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6O3/c1-2-42-22-17-25(32)24(26(33)18-22)19-38-27-6-4-3-5-23(27)29(37-38)30-35-14-9-28(36-30)39(21-7-12-34-13-8-21)31(40)20-10-15-41-16-11-20/h3-9,12-14,17-18,20H,2,10-11,15-16,19H2,1H3.
What are the key properties of N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide?
N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide has a molecular weight of 570.60 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]-N-pyridin-4-yloxane-4-carboxamide is sourced from PubChem (CID 89487493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).