(2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide

C21H28N6O4S — CID 87420187

IUPAC(2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
SMILES[H]/N=C/c1c(S(=O)(=O)C2CC2)ccnc1N[C@H](CC1CCOCC1)C(=O)Nc1ccn(C)n1
InChIInChI=1S/C21H28N6O4S/c1-27-9-5-19(26-27)25-21(28)17(12-14-6-10-31-11-7-14)24-20-16(13-22)18(4-8-23-20)32(29,30)15-2-3-15/h4-5,8-9,13-15,17,22H,2-3,6-7,10-12H2,1H3,(H,23,24)(H,25,26,28)/b22-13+/t17-/m1/s1
InChIKeyNHYSWBKUQUKIDB-NEIHUHTASA-N
MW460.56 g/mol
LogP1.98
Rot. Bonds9

About (2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide

(2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide (PubChem CID 87420187) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is (2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
PubChem CID87420187
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Name(2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
SMILES[H]/N=C/c1c(S(=O)(=O)C2CC2)ccnc1N[C@H](CC1CCOCC1)C(=O)Nc1ccn(C)n1
InChIInChI=1S/C21H28N6O4S/c1-27-9-5-19(26-27)25-21(28)17(12-14-6-10-31-11-7-14)24-20-16(13-22)18(4-8-23-20)32(29,30)15-2-3-15/h4-5,8-9,13-15,17,22H,2-3,6-7,10-12H2,1H3,(H,23,24)(H,25,26,28)/b22-13+/t17-/m1/s1
InChIKeyNHYSWBKUQUKIDB-NEIHUHTASA-N
XLogP1.98
TPSA139.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyclopropylsulfonyl-2-methanimidoyl-4-methoxyanilino)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide;ethane
CID 143895872
(2R)-2-(6-cyano-4-cyclopropylsulfonylindazol-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
CID 67490060
2-(4-cyclopropylsulfanylpyrazolo[3,4-b]pyridin-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
CID 143895903
2-(4-cyclopropylsulfonylphenyl)-3-(3,4-difluorocyclopentyl)-N-(1-methylpyrazol-3-yl)propanamide
CID 67435318
1-(1-methylpyrazol-3-yl)-3-[(R)-oxan-4-yl-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 129473295
3-(4-cyclopropylsulfonyl-6-nitropyrazolo[5,4-b]pyridin-1-yl)-1-(1-methylpyrazol-3-yl)-4-(oxan-4-yl)butan-2-one
CID 159613667
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(1-methylpyrazol-3-yl)propanamide
CID 67189693
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(1-methylpyrazol-3-yl)-4-methylsulfanylbutanamide
CID 16622109
(2S)-3-cyclopentyl-N-(1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 67312887
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 8810749
(2R)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-N-(5-chloro-2-pyridinyl)-3-(oxan-4-yl)propanamide
CID 16722628
3,3-difluoro-N-(1-methylpyrazol-3-yl)propanamide
CID 177229835

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide?
The IUPAC name of (2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide (CID 87420187) is (2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide.
What is the SMILES notation for (2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide?
The canonical SMILES for (2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide is [H]/N=C/c1c(S(=O)(=O)C2CC2)ccnc1N[C@H](CC1CCOCC1)C(=O)Nc1ccn(C)n1.
What is the InChIKey of (2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide?
The InChIKey is NHYSWBKUQUKIDB-NEIHUHTASA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-27-9-5-19(26-27)25-21(28)17(12-14-6-10-31-11-7-14)24-20-16(13-22)18(4-8-23-20)32(29,30)15-2-3-15/h4-5,8-9,13-15,17,22H,2-3,6-7,10-12H2,1H3,(H,23,24)(H,25,26,28)/b22-13+/t17-/m1/s1.
What are the key properties of (2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide?
(2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide has a molecular weight of 460.56 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyclopropylsulfonyl-3-methanimidoyl-2-pyridinyl)amino]-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 87420187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).