3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide

C22H21ClN8O — CID 137430747

IUPAC3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide
SMILESCn1ccc(-c2nc(N)c(C(=O)NC3CCNC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C22H21ClN8O/c1-31-8-5-16(30-31)19-18(13-9-12-3-2-6-26-17(12)15(23)10-13)28-20(21(24)29-19)22(32)27-14-4-7-25-11-14/h2-3,5-6,8-10,14,25H,4,7,11H2,1H3,(H2,24,29)(H,27,32)
InChIKeyBVAQCSAXRSIMBK-UHFFFAOYSA-N
MW448.92 g/mol
LogP2.42
Rot. Bonds4

About 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide

3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide (PubChem CID 137430747) has the molecular formula C22H21ClN8O and a molecular weight of 448.92 g/mol. Its IUPAC name is 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide
PubChem CID137430747
Molecular FormulaC22H21ClN8O
Molecular Weight448.92 g/mol
Exact Mass448.15
IUPAC Name3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide
SMILESCn1ccc(-c2nc(N)c(C(=O)NC3CCNC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C22H21ClN8O/c1-31-8-5-16(30-31)19-18(13-9-12-3-2-6-26-17(12)15(23)10-13)28-20(21(24)29-19)22(32)27-14-4-7-25-11-14/h2-3,5-6,8-10,14,25H,4,7,11H2,1H3,(H2,24,29)(H,27,32)
InChIKeyBVAQCSAXRSIMBK-UHFFFAOYSA-N
XLogP2.42
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.92
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide (CID 137430747) is 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide is Cn1ccc(-c2nc(N)c(C(=O)NC3CCNC3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide?
The InChIKey is BVAQCSAXRSIMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN8O/c1-31-8-5-16(30-31)19-18(13-9-12-3-2-6-26-17(12)15(23)10-13)28-20(21(24)29-19)22(32)27-14-4-7-25-11-14/h2-3,5-6,8-10,14,25H,4,7,11H2,1H3,(H2,24,29)(H,27,32).
What are the key properties of 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide?
3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide has a molecular weight of 448.92 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-pyrrolidin-3-ylpyrazine-2-carboxamide is sourced from PubChem (CID 137430747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).