(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide

C26H30FN9O2 — CID 167088851

IUPAC(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@H]4C[C@H](F)CN4[C@@H]4CCNC4)cccc23)n1
InChIInChI=1S/C26H30FN9O2/c1-35-14-21(25(34-35)38-2)33-26-29-9-7-19(32-26)18-12-30-23-17(18)4-3-5-20(23)31-24(37)22-10-15(27)13-36(22)16-6-8-28-11-16/h3-5,7,9,12,14-16,22,28,30H,6,8,10-11,13H2,1-2H3,(H,31,37)(H,29,32,33)/t15-,16+,22+/m0/s1
InChIKeyWZYVZXQHHJXXFI-WJONJSRFSA-N
MW519.59 g/mol
LogP2.82
Rot. Bonds7

About (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide

(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 167088851) has the molecular formula C26H30FN9O2 and a molecular weight of 519.59 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID167088851
Molecular FormulaC26H30FN9O2
Molecular Weight519.59 g/mol
Exact Mass519.25
IUPAC Name(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@H]4C[C@H](F)CN4[C@@H]4CCNC4)cccc23)n1
InChIInChI=1S/C26H30FN9O2/c1-35-14-21(25(34-35)38-2)33-26-29-9-7-19(32-26)18-12-30-23-17(18)4-3-5-20(23)31-24(37)22-10-15(27)13-36(22)16-6-8-28-11-16/h3-5,7,9,12,14-16,22,28,30H,6,8,10-11,13H2,1-2H3,(H,31,37)(H,29,32,33)/t15-,16+,22+/m0/s1
InChIKeyWZYVZXQHHJXXFI-WJONJSRFSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide (CID 167088851) is (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide is COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@H]4C[C@H](F)CN4[C@@H]4CCNC4)cccc23)n1.
What is the InChIKey of (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is WZYVZXQHHJXXFI-WJONJSRFSA-N. The full InChI is InChI=1S/C26H30FN9O2/c1-35-14-21(25(34-35)38-2)33-26-29-9-7-19(32-26)18-12-30-23-17(18)4-3-5-20(23)31-24(37)22-10-15(27)13-36(22)16-6-8-28-11-16/h3-5,7,9,12,14-16,22,28,30H,6,8,10-11,13H2,1-2H3,(H,31,37)(H,29,32,33)/t15-,16+,22+/m0/s1.
What are the key properties of (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 519.59 g/mol, XLogP of 2.82, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-1-[(3R)-pyrrolidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167088851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).