N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide

C26H30FN9O2 — CID 167088807

IUPACN-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)C4CCCN4C4CCNC4)cccc23)n1
InChIInChI=1S/C26H30FN9O2/c1-35-14-20(25(34-35)38-2)32-26-30-13-18(27)22(33-26)17-12-29-23-16(17)5-3-6-19(23)31-24(37)21-7-4-10-36(21)15-8-9-28-11-15/h3,5-6,12-15,21,28-29H,4,7-11H2,1-2H3,(H,31,37)(H,30,32,33)
InChIKeySEXLVKSOACAQQQ-UHFFFAOYSA-N
MW519.59 g/mol
LogP3.01
Rot. Bonds7

About N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide

N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide (PubChem CID 167088807) has the molecular formula C26H30FN9O2 and a molecular weight of 519.59 g/mol. Its IUPAC name is N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide
PubChem CID167088807
Molecular FormulaC26H30FN9O2
Molecular Weight519.59 g/mol
Exact Mass519.25
IUPAC NameN-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)C4CCCN4C4CCNC4)cccc23)n1
InChIInChI=1S/C26H30FN9O2/c1-35-14-20(25(34-35)38-2)32-26-30-13-18(27)22(33-26)17-12-29-23-16(17)5-3-6-19(23)31-24(37)21-7-4-10-36(21)15-8-9-28-11-15/h3,5-6,12-15,21,28-29H,4,7-11H2,1-2H3,(H,31,37)(H,30,32,33)
InChIKeySEXLVKSOACAQQQ-UHFFFAOYSA-N
XLogP3.01
TPSA125.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide?
The IUPAC name of N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide (CID 167088807) is N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide is COc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)C4CCCN4C4CCNC4)cccc23)n1.
What is the InChIKey of N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide?
The InChIKey is SEXLVKSOACAQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN9O2/c1-35-14-20(25(34-35)38-2)32-26-30-13-18(27)22(33-26)17-12-29-23-16(17)5-3-6-19(23)31-24(37)21-7-4-10-36(21)15-8-9-28-11-15/h3,5-6,12-15,21,28-29H,4,7-11H2,1-2H3,(H,31,37)(H,30,32,33).
What are the key properties of N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide?
N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 519.59 g/mol, XLogP of 3.01, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-pyrrolidin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 167088807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).