N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide

C27H30ClF3N4O6S — CID 122502935

IUPACN-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide
SMILESCC(C)(C)S(=O)N[C@]1(C)COc2c1cc([C@](O)(CNC(=O)c1cc(OCCO)c3ncccc3c1)C(F)(F)F)nc2Cl
InChIInChI=1S/C27H30ClF3N4O6S/c1-24(2,3)42(39)35-25(4)14-41-21-17(25)12-19(34-22(21)28)26(38,27(29,30)31)13-33-23(37)16-10-15-6-5-7-32-20(15)18(11-16)40-9-8-36/h5-7,10-12,35-36,38H,8-9,13-14H2,1-4H3,(H,33,37)/t25-,26-,42?/m1/s1
InChIKeyWEUDCPOSYWKWNM-ADUGXJQWSA-N
MW631.07 g/mol
LogP3.49
Rot. Bonds9

About N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide

N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide (PubChem CID 122502935) has the molecular formula C27H30ClF3N4O6S and a molecular weight of 631.07 g/mol. Its IUPAC name is N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide
PubChem CID122502935
Molecular FormulaC27H30ClF3N4O6S
Molecular Weight631.07 g/mol
Exact Mass630.15
IUPAC NameN-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide
SMILESCC(C)(C)S(=O)N[C@]1(C)COc2c1cc([C@](O)(CNC(=O)c1cc(OCCO)c3ncccc3c1)C(F)(F)F)nc2Cl
InChIInChI=1S/C27H30ClF3N4O6S/c1-24(2,3)42(39)35-25(4)14-41-21-17(25)12-19(34-22(21)28)26(38,27(29,30)31)13-33-23(37)16-10-15-6-5-7-32-20(15)18(11-16)40-9-8-36/h5-7,10-12,35-36,38H,8-9,13-14H2,1-4H3,(H,33,37)/t25-,26-,42?/m1/s1
InChIKeyWEUDCPOSYWKWNM-ADUGXJQWSA-N
XLogP3.49
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.07
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide?
The IUPAC name of N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide (CID 122502935) is N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide.
What is the SMILES notation for N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide?
The canonical SMILES for N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide is CC(C)(C)S(=O)N[C@]1(C)COc2c1cc([C@](O)(CNC(=O)c1cc(OCCO)c3ncccc3c1)C(F)(F)F)nc2Cl.
What is the InChIKey of N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide?
The InChIKey is WEUDCPOSYWKWNM-ADUGXJQWSA-N. The full InChI is InChI=1S/C27H30ClF3N4O6S/c1-24(2,3)42(39)35-25(4)14-41-21-17(25)12-19(34-22(21)28)26(38,27(29,30)31)13-33-23(37)16-10-15-6-5-7-32-20(15)18(11-16)40-9-8-36/h5-7,10-12,35-36,38H,8-9,13-14H2,1-4H3,(H,33,37)/t25-,26-,42?/m1/s1.
What are the key properties of N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide?
N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide has a molecular weight of 631.07 g/mol, XLogP of 3.49, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-chloro-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide is sourced from PubChem (CID 122502935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).