(2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C22H30N6O3 — CID 110197427

IUPAC(2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCn1ccc(C(=O)N2CCC(N3C[C@H](O)C[C@H]3C(=O)NCc3cccnc3)CC2)n1
InChIInChI=1S/C22H30N6O3/c1-2-27-11-7-19(25-27)22(31)26-9-5-17(6-10-26)28-15-18(29)12-20(28)21(30)24-14-16-4-3-8-23-13-16/h3-4,7-8,11,13,17-18,20,29H,2,5-6,9-10,12,14-15H2,1H3,(H,24,30)/t18-,20+/m1/s1
InChIKeyWROCMZMBJKFOGB-QUCCMNQESA-N
MW426.52 g/mol
LogP0.65
Rot. Bonds6

About (2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 110197427) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID110197427
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name(2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCn1ccc(C(=O)N2CCC(N3C[C@H](O)C[C@H]3C(=O)NCc3cccnc3)CC2)n1
InChIInChI=1S/C22H30N6O3/c1-2-27-11-7-19(25-27)22(31)26-9-5-17(6-10-26)28-15-18(29)12-20(28)21(30)24-14-16-4-3-8-23-13-16/h3-4,7-8,11,13,17-18,20,29H,2,5-6,9-10,12,14-15H2,1H3,(H,24,30)/t18-,20+/m1/s1
InChIKeyWROCMZMBJKFOGB-QUCCMNQESA-N
XLogP0.65
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S,2S)-2-hydroxycyclohexyl]-5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 118663151
N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 118663182
N-[1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyridine-2-carboxamide
CID 50898247
5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[(2R,3S)-1,2,5-trihydroxypentan-3-yl]pyridine-2-carboxamide
CID 145969071
2,5-dimethyl-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-3-pyridinyl]pyrazole-3-carboxamide
CID 117609585
18-Methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione
CID 122472080
26-Hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione
CID 122472093
16-[1-(2-Hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptaazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,14,17,21(25),22-heptaene-13,20-dione
CID 122472096
7,8-Dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
CID 122472105
9,10-Dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
CID 122472106
8,9-Dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
CID 122472107
2-[5-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazol-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 42285748

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 110197427) is (2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is CCn1ccc(C(=O)N2CCC(N3C[C@H](O)C[C@H]3C(=O)NCc3cccnc3)CC2)n1.
What is the InChIKey of (2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is WROCMZMBJKFOGB-QUCCMNQESA-N. The full InChI is InChI=1S/C22H30N6O3/c1-2-27-11-7-19(25-27)22(31)26-9-5-17(6-10-26)28-15-18(29)12-20(28)21(30)24-14-16-4-3-8-23-13-16/h3-4,7-8,11,13,17-18,20,29H,2,5-6,9-10,12,14-15H2,1H3,(H,24,30)/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(1-ethylpyrazole-3-carbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 110197427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).