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

C28H34FN9O2 — CID 170150670

IUPAC(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@H]4C[C@H](F)CN4C4CCN(C)C4)cccc23)n1
InChIInChI=1S/C28H34FN9O2/c1-16-11-31-28(33-22-15-37(3)35-27(22)40-4)34-24(16)20-12-30-25-19(20)6-5-7-21(25)32-26(39)23-10-17(29)13-38(23)18-8-9-36(2)14-18/h5-7,11-12,15,17-18,23,30H,8-10,13-14H2,1-4H3,(H,32,39)(H,31,33,34)/t17-,18?,23+/m0/s1
InChIKeyOIDOWLMCBAZINT-MMQQLJCSSA-N
MW547.64 g/mol
LogP3.47
Rot. Bonds7

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

(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxamide (PubChem CID 170150670) has the molecular formula C28H34FN9O2 and a molecular weight of 547.64 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxamide
PubChem CID170150670
Molecular FormulaC28H34FN9O2
Molecular Weight547.64 g/mol
Exact Mass547.28
IUPAC Name(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@H]4C[C@H](F)CN4C4CCN(C)C4)cccc23)n1
InChIInChI=1S/C28H34FN9O2/c1-16-11-31-28(33-22-15-37(3)35-27(22)40-4)34-24(16)20-12-30-25-19(20)6-5-7-21(25)32-26(39)23-10-17(29)13-38(23)18-8-9-36(2)14-18/h5-7,11-12,15,17-18,23,30H,8-10,13-14H2,1-4H3,(H,32,39)(H,31,33,34)/t17-,18?,23+/m0/s1
InChIKeyOIDOWLMCBAZINT-MMQQLJCSSA-N
XLogP3.47
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 53.47
H-Bond Donors ≤ 53
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]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxamide (CID 170150670) is (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpyrrolidin-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]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxamide is COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@H]4C[C@H](F)CN4C4CCN(C)C4)cccc23)n1.
What is the InChIKey of (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is OIDOWLMCBAZINT-MMQQLJCSSA-N. The full InChI is InChI=1S/C28H34FN9O2/c1-16-11-31-28(33-22-15-37(3)35-27(22)40-4)34-24(16)20-12-30-25-19(20)6-5-7-21(25)32-26(39)23-10-17(29)13-38(23)18-8-9-36(2)14-18/h5-7,11-12,15,17-18,23,30H,8-10,13-14H2,1-4H3,(H,32,39)(H,31,33,34)/t17-,18?,23+/m0/s1.
What are the key properties of (2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxamide?
(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 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]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170150670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).