N-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine

C30H26F5N7O — CID 118972273

IUPACN-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc4c(n3)N(c3ccncc3)C[C@H]4CNCC(F)(F)F)c3ccccc32)c(F)c1
InChIInChI=1S/C30H26F5N7O/c1-2-43-20-11-24(31)23(25(32)12-20)16-42-26-6-4-3-5-21(26)27(40-42)28-38-14-22-18(13-37-17-30(33,34)35)15-41(29(22)39-28)19-7-9-36-10-8-19/h3-12,14,18,37H,2,13,15-17H2,1H3/t18-/m1/s1
InChIKeyCYPWBBJHTKYELN-GOSISDBHSA-N
MW595.58 g/mol
LogP6.00
Rot. Bonds9

About N-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine

N-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 118972273) has the molecular formula C30H26F5N7O and a molecular weight of 595.58 g/mol. Its IUPAC name is N-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine
PubChem CID118972273
Molecular FormulaC30H26F5N7O
Molecular Weight595.58 g/mol
Exact Mass595.21
IUPAC NameN-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc4c(n3)N(c3ccncc3)C[C@H]4CNCC(F)(F)F)c3ccccc32)c(F)c1
InChIInChI=1S/C30H26F5N7O/c1-2-43-20-11-24(31)23(25(32)12-20)16-42-26-6-4-3-5-21(26)27(40-42)28-38-14-22-18(13-37-17-30(33,34)35)15-41(29(22)39-28)19-7-9-36-10-8-19/h3-12,14,18,37H,2,13,15-17H2,1H3/t18-/m1/s1
InChIKeyCYPWBBJHTKYELN-GOSISDBHSA-N
XLogP6.00
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.58
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine with MolForge

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Related Compounds

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrimidin-4-amine
CID 118962639
2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone
CID 89487470
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine
CID 118962713
N-[[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]methyl]formamide
CID 130449722
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfonylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
CID 71554403
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
CID 86268107
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine
CID 145043375
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 118962732
4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile
CID 89487388
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine
CID 118962567
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-ethyl-N-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 118962558
N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide
CID 140701618

Frequently Asked Questions

What is the IUPAC name of N-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine (CID 118972273) is N-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine is CCOc1cc(F)c(Cn2nc(-c3ncc4c(n3)N(c3ccncc3)C[C@H]4CNCC(F)(F)F)c3ccccc32)c(F)c1.
What is the InChIKey of N-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is CYPWBBJHTKYELN-GOSISDBHSA-N. The full InChI is InChI=1S/C30H26F5N7O/c1-2-43-20-11-24(31)23(25(32)12-20)16-42-26-6-4-3-5-21(26)27(40-42)28-38-14-22-18(13-37-17-30(33,34)35)15-41(29(22)39-28)19-7-9-36-10-8-19/h3-12,14,18,37H,2,13,15-17H2,1H3/t18-/m1/s1.
What are the key properties of N-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine?
N-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 595.58 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 118972273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).