3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide

C27H28FN5O3 — CID 134563139

IUPAC3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide
SMILESCN(C)C(=O)C1(C)CC(=O)c2c([nH]c(-c3ccnc(NC(=O)[C@@H]4C[C@@H]4F)c3)c2Nc2ccccc2)C1
InChIInChI=1S/C27H28FN5O3/c1-27(26(36)33(2)3)13-19-22(20(34)14-27)24(30-16-7-5-4-6-8-16)23(31-19)15-9-10-29-21(11-15)32-25(35)17-12-18(17)28/h4-11,17-18,30-31H,12-14H2,1-3H3,(H,29,32,35)/t17-,18+,27?/m1/s1
InChIKeyXSYLKMNBEPMYTO-QIXCQHHOSA-N
MW489.55 g/mol
LogP4.34
Rot. Bonds6

About 3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide

3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide (PubChem CID 134563139) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide
PubChem CID134563139
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide
SMILESCN(C)C(=O)C1(C)CC(=O)c2c([nH]c(-c3ccnc(NC(=O)[C@@H]4C[C@@H]4F)c3)c2Nc2ccccc2)C1
InChIInChI=1S/C27H28FN5O3/c1-27(26(36)33(2)3)13-19-22(20(34)14-27)24(30-16-7-5-4-6-8-16)23(31-19)15-9-10-29-21(11-15)32-25(35)17-12-18(17)28/h4-11,17-18,30-31H,12-14H2,1-3H3,(H,29,32,35)/t17-,18+,27?/m1/s1
InChIKeyXSYLKMNBEPMYTO-QIXCQHHOSA-N
XLogP4.34
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide?
The IUPAC name of 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) is 3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide.
What is the SMILES notation for 3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide?
The canonical SMILES for 3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide is CN(C)C(=O)C1(C)CC(=O)c2c([nH]c(-c3ccnc(NC(=O)[C@@H]4C[C@@H]4F)c3)c2Nc2ccccc2)C1.
What is the InChIKey of 3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide?
The InChIKey is XSYLKMNBEPMYTO-QIXCQHHOSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-27(26(36)33(2)3)13-19-22(20(34)14-27)24(30-16-7-5-4-6-8-16)23(31-19)15-9-10-29-21(11-15)32-25(35)17-12-18(17)28/h4-11,17-18,30-31H,12-14H2,1-3H3,(H,29,32,35)/t17-,18+,27?/m1/s1.
What are the key properties of 3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide?
3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide is sourced from PubChem (CID 134563139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).