N-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide

C27H32Cl2F3N7O — CID 134210976

IUPACN-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)CN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C27H32Cl2F3N7O/c1-15(34-17(3)40)11-37-8-4-5-18(12-37)19-13-38(14-19)23-10-33-24-25(27(30,31)32)36-39(26(24)35-23)16(2)21-7-6-20(28)9-22(21)29/h6-7,9-10,15-16,18-19H,4-5,8,11-14H2,1-3H3,(H,34,40)/t15?,16-,18?/m1/s1
InChIKeyLBTHACYVDAKALI-UPTPFMHGSA-N
MW598.50 g/mol
LogP5.43
Rot. Bonds7

About N-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide

N-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide (PubChem CID 134210976) has the molecular formula C27H32Cl2F3N7O and a molecular weight of 598.50 g/mol. Its IUPAC name is N-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide
PubChem CID134210976
Molecular FormulaC27H32Cl2F3N7O
Molecular Weight598.50 g/mol
Exact Mass597.20
IUPAC NameN-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)CN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/C27H32Cl2F3N7O/c1-15(34-17(3)40)11-37-8-4-5-18(12-37)19-13-38(14-19)23-10-33-24-25(27(30,31)32)36-39(26(24)35-23)16(2)21-7-6-20(28)9-22(21)29/h6-7,9-10,15-16,18-19H,4-5,8,11-14H2,1-3H3,(H,34,40)/t15?,16-,18?/m1/s1
InChIKeyLBTHACYVDAKALI-UPTPFMHGSA-N
XLogP5.43
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide (CID 134210976) is N-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide is CC(=O)NC(C)CN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.
What is the InChIKey of N-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide?
The InChIKey is LBTHACYVDAKALI-UPTPFMHGSA-N. The full InChI is InChI=1S/C27H32Cl2F3N7O/c1-15(34-17(3)40)11-37-8-4-5-18(12-37)19-13-38(14-19)23-10-33-24-25(27(30,31)32)36-39(26(24)35-23)16(2)21-7-6-20(28)9-22(21)29/h6-7,9-10,15-16,18-19H,4-5,8,11-14H2,1-3H3,(H,34,40)/t15?,16-,18?/m1/s1.
What are the key properties of N-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide?
N-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide has a molecular weight of 598.50 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide is sourced from PubChem (CID 134210976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).