1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide

C26H30N8O4S — CID 154667667

IUPAC1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide
SMILESCOC[C@H](NC(=O)c1ccn(C2(C#N)CC2)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIInChI=1S/C26H30N8O4S/c1-16-11-33(12-17(2)38-16)22-6-4-5-18(28-22)21-14-39-25(30-21)31-24(36)20(13-37-3)29-23(35)19-7-10-34(32-19)26(15-27)8-9-26/h4-7,10,14,16-17,20H,8-9,11-13H2,1-3H3,(H,29,35)(H,30,31,36)/t16-,17+,20-/m0/s1
InChIKeyQQDVVMFXQXONEJ-QKLQHJQFSA-N
MW550.65 g/mol
LogP2.41
Rot. Bonds9

About 1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide

1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide (PubChem CID 154667667) has the molecular formula C26H30N8O4S and a molecular weight of 550.65 g/mol. Its IUPAC name is 1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide
PubChem CID154667667
Molecular FormulaC26H30N8O4S
Molecular Weight550.65 g/mol
Exact Mass550.21
IUPAC Name1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide
SMILESCOC[C@H](NC(=O)c1ccn(C2(C#N)CC2)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIInChI=1S/C26H30N8O4S/c1-16-11-33(12-17(2)38-16)22-6-4-5-18(28-22)21-14-39-25(30-21)31-24(36)20(13-37-3)29-23(35)19-7-10-34(32-19)26(15-27)8-9-26/h4-7,10,14,16-17,20H,8-9,11-13H2,1-3H3,(H,29,35)(H,30,31,36)/t16-,17+,20-/m0/s1
InChIKeyQQDVVMFXQXONEJ-QKLQHJQFSA-N
XLogP2.41
TPSA147.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide (CID 154667667) is 1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide is COC[C@H](NC(=O)c1ccn(C2(C#N)CC2)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1.
What is the InChIKey of 1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide?
The InChIKey is QQDVVMFXQXONEJ-QKLQHJQFSA-N. The full InChI is InChI=1S/C26H30N8O4S/c1-16-11-33(12-17(2)38-16)22-6-4-5-18(28-22)21-14-39-25(30-21)31-24(36)20(13-37-3)29-23(35)19-7-10-34(32-19)26(15-27)8-9-26/h4-7,10,14,16-17,20H,8-9,11-13H2,1-3H3,(H,29,35)(H,30,31,36)/t16-,17+,20-/m0/s1.
What are the key properties of 1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide?
1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide has a molecular weight of 550.65 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanocyclopropyl)-N-[(2S)-1-[[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 154667667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).