N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide

C21H22Cl2FN5O2S — CID 126583823

IUPACN-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)C2CCN=[S@@]21=O
InChIInChI=1S/C21H22Cl2FN5O2S/c1-20(2)19(25)29-21(3,16-6-7-27-32(16,20)31)13-9-12(4-5-15(13)24)28-18(30)17-14(23)8-11(22)10-26-17/h4-5,8-10,16H,6-7H2,1-3H3,(H2,25,29)(H,28,30)/t16?,21-,32-/m1/s1
InChIKeyMBAHKAQDPKHHJD-MFJOZYMNSA-N
MW498.41 g/mol
LogP4.38
Rot. Bonds3

About N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide

N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide (PubChem CID 126583823) has the molecular formula C21H22Cl2FN5O2S and a molecular weight of 498.41 g/mol. Its IUPAC name is N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
PubChem CID126583823
Molecular FormulaC21H22Cl2FN5O2S
Molecular Weight498.41 g/mol
Exact Mass497.09
IUPAC NameN-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)C2CCN=[S@@]21=O
InChIInChI=1S/C21H22Cl2FN5O2S/c1-20(2)19(25)29-21(3,16-6-7-27-32(16,20)31)13-9-12(4-5-15(13)24)28-18(30)17-14(23)8-11(22)10-26-17/h4-5,8-10,16H,6-7H2,1-3H3,(H2,25,29)(H,28,30)/t16?,21-,32-/m1/s1
InChIKeyMBAHKAQDPKHHJD-MFJOZYMNSA-N
XLogP4.38
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-2-methylpyrimidine-5-carboxamide
CID 126584187
N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-2-methylpyrimidine-5-carboxamide
CID 163985065
N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126583860
N-[3-[(5R,6S)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 126572943
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-chloro-3-ethylpyridine-2-carboxamide
CID 123632880
2-[6-[(1S,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-1-(3-chloro-5-fluoro-2-pyridinyl)ethanone
CID 148536631
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 71532073
N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide
CID 77107285
2-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158456964
N-[3-[(5R,6S)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 126572930
N-[3-[(6S,7R)-9-amino-6-fluoro-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-chloro-3-methoxypyridine-2-carboxamide
CID 86715839
N-[3-[(4R)-2-amino-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 53240498

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide (CID 126583823) is N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide is CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)C2CCN=[S@@]21=O.
What is the InChIKey of N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
The InChIKey is MBAHKAQDPKHHJD-MFJOZYMNSA-N. The full InChI is InChI=1S/C21H22Cl2FN5O2S/c1-20(2)19(25)29-21(3,16-6-7-27-32(16,20)31)13-9-12(4-5-15(13)24)28-18(30)17-14(23)8-11(22)10-26-17/h4-5,8-10,16H,6-7H2,1-3H3,(H2,25,29)(H,28,30)/t16?,21-,32-/m1/s1.
What are the key properties of N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide has a molecular weight of 498.41 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide is sourced from PubChem (CID 126583823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).