4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid

C18H17F3N6O2 — CID 172558377

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C(=O)O)c(NN)nc2n1
InChIInChI=1S/C18H17F3N6O2/c1-7(9-4-3-5-10(13(9)19)14(20)21)23-15-11-6-12(18(28)29)17(27-22)26-16(11)25-8(2)24-15/h3-7,14H,22H2,1-2H3,(H,28,29)(H2,23,24,25,26,27)/t7-/m1/s1
InChIKeyWWSCMDSWYARPOJ-SSDOTTSWSA-N
MW406.37 g/mol
LogP3.57
Rot. Bonds6

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 172558377) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID172558377
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C(=O)O)c(NN)nc2n1
InChIInChI=1S/C18H17F3N6O2/c1-7(9-4-3-5-10(13(9)19)14(20)21)23-15-11-6-12(18(28)29)17(27-22)26-16(11)25-8(2)24-15/h3-7,14H,22H2,1-2H3,(H,28,29)(H2,23,24,25,26,27)/t7-/m1/s1
InChIKeyWWSCMDSWYARPOJ-SSDOTTSWSA-N
XLogP3.57
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[2,3-d]pyrimidin-6-ol
CID 166527413
1-[4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175446679
ethyl 10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-7-carboxylate
CID 172558362
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,7-dimethylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 168874765
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 172750300
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-N-pyridin-2-yl-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 172821732
4-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]cyclohex-3-ene-1-carboxylic acid
CID 175378270
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
CID 164918107
6-(2-chloro-3-pyridinyl)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 166527344
1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol
CID 164596815
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-morpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 175446690
7-chloro-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-(1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 167376173

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 172558377) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C(=O)O)c(NN)nc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is WWSCMDSWYARPOJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-7(9-4-3-5-10(13(9)19)14(20)21)23-15-11-6-12(18(28)29)17(27-22)26-16(11)25-8(2)24-15/h3-7,14H,22H2,1-2H3,(H,28,29)(H2,23,24,25,26,27)/t7-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 406.37 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydrazinyl-2-methylpyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 172558377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).