(4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid)

C31H35F6N9O5 — CID 86667827

IUPAC(4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)[C@H]1CN(CCC2CCCNC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N9O.2C2HF3O2/c1-18(2)23-16-34(12-9-19-4-3-11-28-14-19)27(37)36(23)24-10-13-35-26(32-24)22(15-31-35)20-5-7-21(8-6-20)25-29-17-30-33-25;2*3-2(4,5)1(6)7/h5-8,10,13,15,17-19,23,28H,3-4,9,11-12,14,16H2,1-2H3,(H,29,30,33);2*(H,6,7)/t19?,23-;;/m1../s1
InChIKeyLHZNJWJWGYAGHI-IWSXYGJGSA-N
MW727.67 g/mol
LogP5.10
Rot. Bonds7

About (4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid)

(4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86667827) has the molecular formula C31H35F6N9O5 and a molecular weight of 727.67 g/mol. Its IUPAC name is (4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID86667827
Molecular FormulaC31H35F6N9O5
Molecular Weight727.67 g/mol
Exact Mass727.27
IUPAC Name(4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)[C@H]1CN(CCC2CCCNC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N9O.2C2HF3O2/c1-18(2)23-16-34(12-9-19-4-3-11-28-14-19)27(37)36(23)24-10-13-35-26(32-24)22(15-31-35)20-5-7-21(8-6-20)25-29-17-30-33-25;2*3-2(4,5)1(6)7/h5-8,10,13,15,17-19,23,28H,3-4,9,11-12,14,16H2,1-2H3,(H,29,30,33);2*(H,6,7)/t19?,23-;;/m1../s1
InChIKeyLHZNJWJWGYAGHI-IWSXYGJGSA-N
XLogP5.10
TPSA181.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.67
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 86667827) is (4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid) is CC(C)[C@H]1CN(CCC2CCCNC2)C(=O)N1c1ccn2ncc(-c3ccc(-c4ncn[nH]4)cc3)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LHZNJWJWGYAGHI-IWSXYGJGSA-N. The full InChI is InChI=1S/C27H33N9O.2C2HF3O2/c1-18(2)23-16-34(12-9-19-4-3-11-28-14-19)27(37)36(23)24-10-13-35-26(32-24)22(15-31-35)20-5-7-21(8-6-20)25-29-17-30-33-25;2*3-2(4,5)1(6)7/h5-8,10,13,15,17-19,23,28H,3-4,9,11-12,14,16H2,1-2H3,(H,29,30,33);2*(H,6,7)/t19?,23-;;/m1../s1.
What are the key properties of (4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid)?
(4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 727.67 g/mol, XLogP of 5.10, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-piperidin-3-ylethyl)-4-propan-2-yl-3-[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]imidazolidin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86667827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).