5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide

C22H27N7O4 — CID 45487397

IUPAC5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4[nH]cnc34)C[C@H]2C)cn1
InChIInChI=1S/C22H27N7O4/c1-13-11-28(20-19-15(5-6-24-20)26-12-27-19)7-8-29(13)22(31)14(2)33-18-10-25-16(21(30)23-3)9-17(18)32-4/h5-6,9-10,12-14H,7-8,11H2,1-4H3,(H,23,30)(H,26,27)/t13-,14+/m1/s1
InChIKeyXEKOYBDMUHMXBJ-KGLIPLIRSA-N
MW453.50 g/mol
LogP1.23
Rot. Bonds6

About 5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide

5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide (PubChem CID 45487397) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide
PubChem CID45487397
Molecular FormulaC22H27N7O4
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4[nH]cnc34)C[C@H]2C)cn1
InChIInChI=1S/C22H27N7O4/c1-13-11-28(20-19-15(5-6-24-20)26-12-27-19)7-8-29(13)22(31)14(2)33-18-10-25-16(21(30)23-3)9-17(18)32-4/h5-6,9-10,12-14H,7-8,11H2,1-4H3,(H,23,30)(H,26,27)/t13-,14+/m1/s1
InChIKeyXEKOYBDMUHMXBJ-KGLIPLIRSA-N
XLogP1.23
TPSA125.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide (CID 45487397) is 5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(OC)c(O[C@@H](C)C(=O)N2CCN(c3nccc4[nH]cnc34)C[C@H]2C)cn1.
What is the InChIKey of 5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide?
The InChIKey is XEKOYBDMUHMXBJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C22H27N7O4/c1-13-11-28(20-19-15(5-6-24-20)26-12-27-19)7-8-29(13)22(31)14(2)33-18-10-25-16(21(30)23-3)9-17(18)32-4/h5-6,9-10,12-14H,7-8,11H2,1-4H3,(H,23,30)(H,26,27)/t13-,14+/m1/s1.
What are the key properties of 5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide?
5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[(2R)-4-(1H-imidazo[4,5-c]pyridin-4-yl)-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-4-methoxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 45487397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).