2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide

C25H26F3N7O3 — CID 129082105

IUPAC2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESN#Cc1cc(C(F)(F)F)ccc1OCC1C[C@H]2CC[C@@H](C1)N2c1nc(N[C@H]2CCNC2=O)cc(C(N)=O)n1
InChIInChI=1S/C25H26F3N7O3/c26-25(27,28)15-1-4-20(14(9-15)11-29)38-12-13-7-16-2-3-17(8-13)35(16)24-33-19(22(30)36)10-21(34-24)32-18-5-6-31-23(18)37/h1,4,9-10,13,16-18H,2-3,5-8,12H2,(H2,30,36)(H,31,37)(H,32,33,34)/t13?,16-,17+,18-/m0/s1
InChIKeyMSXYFWKOZGATNZ-ZKVVCRCRSA-N
MW529.52 g/mol
LogP2.59
Rot. Bonds7

About 2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide

2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (PubChem CID 129082105) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
PubChem CID129082105
Molecular FormulaC25H26F3N7O3
Molecular Weight529.52 g/mol
Exact Mass529.20
IUPAC Name2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESN#Cc1cc(C(F)(F)F)ccc1OCC1C[C@H]2CC[C@@H](C1)N2c1nc(N[C@H]2CCNC2=O)cc(C(N)=O)n1
InChIInChI=1S/C25H26F3N7O3/c26-25(27,28)15-1-4-20(14(9-15)11-29)38-12-13-7-16-2-3-17(8-13)35(16)24-33-19(22(30)36)10-21(34-24)32-18-5-6-31-23(18)37/h1,4,9-10,13,16-18H,2-3,5-8,12H2,(H2,30,36)(H,31,37)(H,32,33,34)/t13?,16-,17+,18-/m0/s1
InChIKeyMSXYFWKOZGATNZ-ZKVVCRCRSA-N
XLogP2.59
TPSA146.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide (CID 129082105) is 2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is N#Cc1cc(C(F)(F)F)ccc1OCC1C[C@H]2CC[C@@H](C1)N2c1nc(N[C@H]2CCNC2=O)cc(C(N)=O)n1.
What is the InChIKey of 2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is MSXYFWKOZGATNZ-ZKVVCRCRSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c26-25(27,28)15-1-4-20(14(9-15)11-29)38-12-13-7-16-2-3-17(8-13)35(16)24-33-19(22(30)36)10-21(34-24)32-18-5-6-31-23(18)37/h1,4,9-10,13,16-18H,2-3,5-8,12H2,(H2,30,36)(H,31,37)(H,32,33,34)/t13?,16-,17+,18-/m0/s1.
What are the key properties of 2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide?
2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 129082105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).