(2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide

C27H32N6O5 — CID 178043921

IUPAC(2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide
SMILESCc1ccc(O[C@H]2CCCN(C(=O)Cn3cc(NC(=O)[C@H]4C[C@H](Oc5ccnc(N)c5)CO4)cn3)C2)cc1
InChIInChI=1S/C27H32N6O5/c1-18-4-6-20(7-5-18)37-22-3-2-10-32(15-22)26(34)16-33-14-19(13-30-33)31-27(35)24-11-23(17-36-24)38-21-8-9-29-25(28)12-21/h4-9,12-14,22-24H,2-3,10-11,15-17H2,1H3,(H2,28,29)(H,31,35)/t22-,23-,24+/m0/s1
InChIKeyBIGOFNBQUCOKME-KMDXXIMOSA-N
MW520.59 g/mol
LogP2.41
Rot. Bonds8

About (2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide

(2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide (PubChem CID 178043921) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is (2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide
PubChem CID178043921
Molecular FormulaC27H32N6O5
Molecular Weight520.59 g/mol
Exact Mass520.24
IUPAC Name(2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide
SMILESCc1ccc(O[C@H]2CCCN(C(=O)Cn3cc(NC(=O)[C@H]4C[C@H](Oc5ccnc(N)c5)CO4)cn3)C2)cc1
InChIInChI=1S/C27H32N6O5/c1-18-4-6-20(7-5-18)37-22-3-2-10-32(15-22)26(34)16-33-14-19(13-30-33)31-27(35)24-11-23(17-36-24)38-21-8-9-29-25(28)12-21/h4-9,12-14,22-24H,2-3,10-11,15-17H2,1H3,(H2,28,29)(H,31,35)/t22-,23-,24+/m0/s1
InChIKeyBIGOFNBQUCOKME-KMDXXIMOSA-N
XLogP2.41
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide?
The IUPAC name of (2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide (CID 178043921) is (2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide?
The canonical SMILES for (2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide is Cc1ccc(O[C@H]2CCCN(C(=O)Cn3cc(NC(=O)[C@H]4C[C@H](Oc5ccnc(N)c5)CO4)cn3)C2)cc1.
What is the InChIKey of (2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide?
The InChIKey is BIGOFNBQUCOKME-KMDXXIMOSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-18-4-6-20(7-5-18)37-22-3-2-10-32(15-22)26(34)16-33-14-19(13-30-33)31-27(35)24-11-23(17-36-24)38-21-8-9-29-25(28)12-21/h4-9,12-14,22-24H,2-3,10-11,15-17H2,1H3,(H2,28,29)(H,31,35)/t22-,23-,24+/m0/s1.
What are the key properties of (2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide?
(2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[(2-amino-4-pyridinyl)oxy]-N-[1-[2-[(3S)-3-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide is sourced from PubChem (CID 178043921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).