5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide

C20H27FN6O2 — CID 171387130

IUPAC5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide
SMILESCc1ccn(CCNC(=O)C[C@H]2CC[C@@H](CNC(=O)c3cncc(F)c3)N2C)n1
InChIInChI=1S/C20H27FN6O2/c1-14-5-7-27(25-14)8-6-23-19(28)10-17-3-4-18(26(17)2)13-24-20(29)15-9-16(21)12-22-11-15/h5,7,9,11-12,17-18H,3-4,6,8,10,13H2,1-2H3,(H,23,28)(H,24,29)/t17-,18+/m1/s1
InChIKeyXDZNSZUKLROZJL-MSOLQXFVSA-N
MW402.47 g/mol
LogP1.12
Rot. Bonds8

About 5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide

5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 171387130) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide
PubChem CID171387130
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Name5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide
SMILESCc1ccn(CCNC(=O)C[C@H]2CC[C@@H](CNC(=O)c3cncc(F)c3)N2C)n1
InChIInChI=1S/C20H27FN6O2/c1-14-5-7-27(25-14)8-6-23-19(28)10-17-3-4-18(26(17)2)13-24-20(29)15-9-16(21)12-22-11-15/h5,7,9,11-12,17-18H,3-4,6,8,10,13H2,1-2H3,(H,23,28)(H,24,29)/t17-,18+/m1/s1
InChIKeyXDZNSZUKLROZJL-MSOLQXFVSA-N
XLogP1.12
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide (CID 171387130) is 5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide is Cc1ccn(CCNC(=O)C[C@H]2CC[C@@H](CNC(=O)c3cncc(F)c3)N2C)n1.
What is the InChIKey of 5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is XDZNSZUKLROZJL-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H27FN6O2/c1-14-5-7-27(25-14)8-6-23-19(28)10-17-3-4-18(26(17)2)13-24-20(29)15-9-16(21)12-22-11-15/h5,7,9,11-12,17-18H,3-4,6,8,10,13H2,1-2H3,(H,23,28)(H,24,29)/t17-,18+/m1/s1.
What are the key properties of 5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide?
5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[[(2S,5R)-1-methyl-5-[2-[2-(3-methylpyrazol-1-yl)ethylamino]-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 171387130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).