N-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide

C29H22FI3N4O2 — CID 126560170

IUPACN-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)ccc1C(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)[C@@H]2C[C@]2(C(I)(I)I)C3)ccn1
InChIInChI=1S/C29H22FI3N4O2/c1-15-11-17(30)7-8-19(15)27(39)37-22-12-16(9-10-34-22)24-25(35-18-5-3-2-4-6-18)23-21(36-24)14-28(29(31,32)33)13-20(28)26(23)38/h2-12,20,35-36H,13-14H2,1H3,(H,34,37,39)/t20-,28-/m0/s1
InChIKeyQVANFDPSASHKDN-MMTVBGGISA-N
MW858.23 g/mol
LogP8.22
Rot. Bonds6

About N-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide

N-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide (PubChem CID 126560170) has the molecular formula C29H22FI3N4O2 and a molecular weight of 858.23 g/mol. Its IUPAC name is N-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide
PubChem CID126560170
Molecular FormulaC29H22FI3N4O2
Molecular Weight858.23 g/mol
Exact Mass857.89
IUPAC NameN-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide
SMILESCc1cc(F)ccc1C(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)[C@@H]2C[C@]2(C(I)(I)I)C3)ccn1
InChIInChI=1S/C29H22FI3N4O2/c1-15-11-17(30)7-8-19(15)27(39)37-22-12-16(9-10-34-22)24-25(35-18-5-3-2-4-6-18)23-21(36-24)14-28(29(31,32)33)13-20(28)26(23)38/h2-12,20,35-36H,13-14H2,1H3,(H,34,37,39)/t20-,28-/m0/s1
InChIKeyQVANFDPSASHKDN-MMTVBGGISA-N
XLogP8.22
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.23
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide
CID 126520358
N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 154674495
N-[4-[(5S,5aS)-3-anilino-5,5a-dimethyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide
CID 135303014
cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 118613218
N-[4-(3-anilino-6-methyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluoro-2-methylpropanamide
CID 134582075
(1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
CID 129246764
[4-[3-(3-fluoroanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]carbamic acid
CID 118607107
N-[4-[6-acetyl-3-(4-fluoroanilino)-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
CID 129246571
3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide
CID 134563139
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-3-fluoro-4-methoxybenzamide
CID 129246548
cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 118607079
N-[4-[3-anilino-6-(hydroxymethyl)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]acetamide;ethane;formaldehyde
CID 145208929

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide?
The IUPAC name of N-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide (CID 126560170) is N-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide?
The canonical SMILES for N-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide is Cc1cc(F)ccc1C(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)[C@@H]2C[C@]2(C(I)(I)I)C3)ccn1.
What is the InChIKey of N-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide?
The InChIKey is QVANFDPSASHKDN-MMTVBGGISA-N. The full InChI is InChI=1S/C29H22FI3N4O2/c1-15-11-17(30)7-8-19(15)27(39)37-22-12-16(9-10-34-22)24-25(35-18-5-3-2-4-6-18)23-21(36-24)14-28(29(31,32)33)13-20(28)26(23)38/h2-12,20,35-36H,13-14H2,1H3,(H,34,37,39)/t20-,28-/m0/s1.
What are the key properties of N-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide?
N-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide has a molecular weight of 858.23 g/mol, XLogP of 8.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,5aS)-3-anilino-4-oxo-5a-(triiodomethyl)-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 126560170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).