N-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide

C20H23ClN6O — CID 122620001

IUPACN-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2cc(C)nc3cc(C(C)c4ccc(Cl)cn4)nn23)C1
InChIInChI=1S/C20H23ClN6O/c1-12-8-20(26-7-6-16(11-26)24-14(3)28)27-19(23-12)9-18(25-27)13(2)17-5-4-15(21)10-22-17/h4-5,8-10,13,16H,6-7,11H2,1-3H3,(H,24,28)/t13?,16-/m0/s1
InChIKeyBYBPKSYOVGIDMW-VYIIXAMBSA-N
MW398.90 g/mol
LogP2.95
Rot. Bonds4

About N-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide (PubChem CID 122620001) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is N-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
PubChem CID122620001
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC NameN-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2cc(C)nc3cc(C(C)c4ccc(Cl)cn4)nn23)C1
InChIInChI=1S/C20H23ClN6O/c1-12-8-20(26-7-6-16(11-26)24-14(3)28)27-19(23-12)9-18(25-27)13(2)17-5-4-15(21)10-22-17/h4-5,8-10,13,16H,6-7,11H2,1-3H3,(H,24,28)/t13?,16-/m0/s1
InChIKeyBYBPKSYOVGIDMW-VYIIXAMBSA-N
XLogP2.95
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3R)-1-[2-[(4-chlorophenyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate
CID 140747930
N-[1-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]acetamide
CID 70753874
N-[1-(6-chloro-2-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 113402560
N-[1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 172902803
N-[1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]pyrazine-2-carboxamide
CID 172902959
2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane
CID 122620106
N-[(3S)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 95127459
(3S)-1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-ol
CID 164640132
N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 113402290
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
N-[1-[2-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-4-pyridinyl]piperidin-3-yl]acetamide
CID 139359278
N-[(3R)-1-[3-[(1S)-1-aminoethyl]-7-fluoro-8-methylquinolin-2-yl]pyrrolidin-3-yl]acetamide
CID 66777185

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide (CID 122620001) is N-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(c2cc(C)nc3cc(C(C)c4ccc(Cl)cn4)nn23)C1.
What is the InChIKey of N-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is BYBPKSYOVGIDMW-VYIIXAMBSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-12-8-20(26-7-6-16(11-26)24-14(3)28)27-19(23-12)9-18(25-27)13(2)17-5-4-15(21)10-22-17/h4-5,8-10,13,16H,6-7,11H2,1-3H3,(H,24,28)/t13?,16-/m0/s1.
What are the key properties of N-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 398.90 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-[1-(5-chloro-2-pyridinyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 122620001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).