(2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide

C30H31F2N5O4 — CID 25120503

IUPAC(2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide
SMILESC[C@H](N)C(=O)Nc1cccc(-c2ccn(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OCC4CC4)c3)n2)c1
InChIInChI=1S/C30H31F2N5O4/c1-19(33)29(38)34-24-4-2-3-22(16-24)25-11-14-37(35-25)26(15-20-9-12-36(39)13-10-20)23-7-8-27(41-30(31)32)28(17-23)40-18-21-5-6-21/h2-4,7-14,16-17,19,21,26,30H,5-6,15,18,33H2,1H3,(H,34,38)/t19-,26?/m0/s1
InChIKeyRWQRHRGSSWLNCH-SXMXNQBWSA-N
MW563.61 g/mol
LogP4.69
Rot. Bonds12

About (2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide

(2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide (PubChem CID 25120503) has the molecular formula C30H31F2N5O4 and a molecular weight of 563.61 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide
PubChem CID25120503
Molecular FormulaC30H31F2N5O4
Molecular Weight563.61 g/mol
Exact Mass563.23
IUPAC Name(2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide
SMILESC[C@H](N)C(=O)Nc1cccc(-c2ccn(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OCC4CC4)c3)n2)c1
InChIInChI=1S/C30H31F2N5O4/c1-19(33)29(38)34-24-4-2-3-22(16-24)25-11-14-37(35-25)26(15-20-9-12-36(39)13-10-20)23-7-8-27(41-30(31)32)28(17-23)40-18-21-5-6-21/h2-4,7-14,16-17,19,21,26,30H,5-6,15,18,33H2,1H3,(H,34,38)/t19-,26?/m0/s1
InChIKeyRWQRHRGSSWLNCH-SXMXNQBWSA-N
XLogP4.69
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium
CID 25159310
4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium
CID 25115133
[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyanamide
CID 24775016
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-(3-fluoro-4-phenylphenyl)propanoate
CID 118519506
1-[4-(cyclopropylmethoxy)-3-(difluoromethoxy)phenyl]ethanamine
CID 126963402
(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propanamide
CID 124563407
N'-[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]oxamide
CID 54255513
methyl 2-[[cyano-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]amino]-2-oxoacetate
CID 54502547
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]propanamide
CID 61146338
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate
CID 118519529
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-hydroxyacetate
CID 86679512
7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidine
CID 24776132

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide (CID 25120503) is (2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide is C[C@H](N)C(=O)Nc1cccc(-c2ccn(C(Cc3cc[n+]([O-])cc3)c3ccc(OC(F)F)c(OCC4CC4)c3)n2)c1.
What is the InChIKey of (2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide?
The InChIKey is RWQRHRGSSWLNCH-SXMXNQBWSA-N. The full InChI is InChI=1S/C30H31F2N5O4/c1-19(33)29(38)34-24-4-2-3-22(16-24)25-11-14-37(35-25)26(15-20-9-12-36(39)13-10-20)23-7-8-27(41-30(31)32)28(17-23)40-18-21-5-6-21/h2-4,7-14,16-17,19,21,26,30H,5-6,15,18,33H2,1H3,(H,34,38)/t19-,26?/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide?
(2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide has a molecular weight of 563.61 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide is sourced from PubChem (CID 25120503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).