1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea

C27H32F6N6O — CID 87868255

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea
SMILESCCN(CC1CCCC1)c1nc2n[nH]c(C)c2cc1C(C)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C27H32F6N6O/c1-4-38(13-17-7-5-6-8-17)24-22(12-21-15(2)36-37-23(21)35-24)16(3)39(25(34)40)14-18-9-19(26(28,29)30)11-20(10-18)27(31,32)33/h9-12,16-17H,4-8,13-14H2,1-3H3,(H2,34,40)(H,35,36,37)
InChIKeyPVWTZTSQYPZODI-UHFFFAOYSA-N
MW570.58 g/mol
LogP6.96
Rot. Bonds8

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea (PubChem CID 87868255) has the molecular formula C27H32F6N6O and a molecular weight of 570.58 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea
PubChem CID87868255
Molecular FormulaC27H32F6N6O
Molecular Weight570.58 g/mol
Exact Mass570.25
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea
SMILESCCN(CC1CCCC1)c1nc2n[nH]c(C)c2cc1C(C)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C27H32F6N6O/c1-4-38(13-17-7-5-6-8-17)24-22(12-21-15(2)36-37-23(21)35-24)16(3)39(25(34)40)14-18-9-19(26(28,29)30)11-20(10-18)27(31,32)33/h9-12,16-17H,4-8,13-14H2,1-3H3,(H2,34,40)(H,35,36,37)
InChIKeyPVWTZTSQYPZODI-UHFFFAOYSA-N
XLogP6.96
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea (CID 87868255) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea is CCN(CC1CCCC1)c1nc2n[nH]c(C)c2cc1C(C)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea?
The InChIKey is PVWTZTSQYPZODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F6N6O/c1-4-38(13-17-7-5-6-8-17)24-22(12-21-15(2)36-37-23(21)35-24)16(3)39(25(34)40)14-18-9-19(26(28,29)30)11-20(10-18)27(31,32)33/h9-12,16-17H,4-8,13-14H2,1-3H3,(H2,34,40)(H,35,36,37).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea has a molecular weight of 570.58 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[1-[6-[cyclopentylmethyl(ethyl)amino]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl]ethyl]urea is sourced from PubChem (CID 87868255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).