N-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide

C22H24F3N5O — CID 122620052

IUPACN-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2cc(C)nc3cc(C(C)c4ccc(C(F)(F)F)cc4)nn23)C1
InChIInChI=1S/C22H24F3N5O/c1-13-10-21(29-9-8-18(12-29)27-15(3)31)30-20(26-13)11-19(28-30)14(2)16-4-6-17(7-5-16)22(23,24)25/h4-7,10-11,14,18H,8-9,12H2,1-3H3,(H,27,31)/t14?,18-/m0/s1
InChIKeyNDPRFCFLUGNOBS-IBYPIGCZSA-N
MW431.46 g/mol
LogP3.92
Rot. Bonds4

About N-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide (PubChem CID 122620052) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is N-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
PubChem CID122620052
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC NameN-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2cc(C)nc3cc(C(C)c4ccc(C(F)(F)F)cc4)nn23)C1
InChIInChI=1S/C22H24F3N5O/c1-13-10-21(29-9-8-18(12-29)27-15(3)31)30-20(26-13)11-19(28-30)14(2)16-4-6-17(7-5-16)22(23,24)25/h4-7,10-11,14,18H,8-9,12H2,1-3H3,(H,27,31)/t14?,18-/m0/s1
InChIKeyNDPRFCFLUGNOBS-IBYPIGCZSA-N
XLogP3.92
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide (CID 122620052) is N-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(c2cc(C)nc3cc(C(C)c4ccc(C(F)(F)F)cc4)nn23)C1.
What is the InChIKey of N-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is NDPRFCFLUGNOBS-IBYPIGCZSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-13-10-21(29-9-8-18(12-29)27-15(3)31)30-20(26-13)11-19(28-30)14(2)16-4-6-17(7-5-16)22(23,24)25/h4-7,10-11,14,18H,8-9,12H2,1-3H3,(H,27,31)/t14?,18-/m0/s1.
What are the key properties of N-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 431.46 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[5-methyl-2-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 122620052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).