(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide

C23H28N8O2 — CID 170150628

IUPAC(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1ncc(C)c(C2=CNC3C(NC(=O)[C@H]4CCCN4)=CC=CC23)n1
InChIInChI=1S/C23H28N8O2/c1-13-10-26-23(28-18-12-31(2)30-22(18)33-3)29-19(13)15-11-25-20-14(15)6-4-7-16(20)27-21(32)17-8-5-9-24-17/h4,6-7,10-12,14,17,20,24-25H,5,8-9H2,1-3H3,(H,27,32)(H,26,28,29)/t14?,17-,20?/m1/s1
InChIKeyCRRDXXUYQYKRBQ-GBXVCHKXSA-N
MW448.53 g/mol
LogP1.52
Rot. Bonds6

About (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide

(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide (PubChem CID 170150628) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide
PubChem CID170150628
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1ncc(C)c(C2=CNC3C(NC(=O)[C@H]4CCCN4)=CC=CC23)n1
InChIInChI=1S/C23H28N8O2/c1-13-10-26-23(28-18-12-31(2)30-22(18)33-3)29-19(13)15-11-25-20-14(15)6-4-7-16(20)27-21(32)17-8-5-9-24-17/h4,6-7,10-12,14,17,20,24-25H,5,8-9H2,1-3H3,(H,27,32)(H,26,28,29)/t14?,17-,20?/m1/s1
InChIKeyCRRDXXUYQYKRBQ-GBXVCHKXSA-N
XLogP1.52
TPSA118.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide (CID 170150628) is (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide is COc1nn(C)cc1Nc1ncc(C)c(C2=CNC3C(NC(=O)[C@H]4CCCN4)=CC=CC23)n1.
What is the InChIKey of (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide?
The InChIKey is CRRDXXUYQYKRBQ-GBXVCHKXSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-13-10-26-23(28-18-12-31(2)30-22(18)33-3)29-19(13)15-11-25-20-14(15)6-4-7-16(20)27-21(32)17-8-5-9-24-17/h4,6-7,10-12,14,17,20,24-25H,5,8-9H2,1-3H3,(H,27,32)(H,26,28,29)/t14?,17-,20?/m1/s1.
What are the key properties of (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide?
(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-3a,7a-dihydro-1H-indol-7-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170150628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).