ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate

C31H34ClF2N5O2 — CID 155412855

IUPACethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
SMILESCCOC(=O)C(c1ncn2c1C[C@H](F)C2)n1cc2c(C)cc(-c3ccc([C@H]4CCN(CC)C[C@@H]4F)cc3)c(Cl)c2n1
InChIInChI=1S/C31H34ClF2N5O2/c1-4-37-11-10-22(25(34)16-37)19-6-8-20(9-7-19)23-12-18(3)24-15-39(36-28(24)27(23)32)30(31(40)41-5-2)29-26-13-21(33)14-38(26)17-35-29/h6-9,12,15,17,21-22,25,30H,4-5,10-11,13-14,16H2,1-3H3/t21-,22+,25-,30?/m0/s1
InChIKeyMUWCDVHMSVYNFX-QYCRKOAZSA-N
MW582.10 g/mol
LogP6.06
Rot. Bonds7

About ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate

ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate (PubChem CID 155412855) has the molecular formula C31H34ClF2N5O2 and a molecular weight of 582.10 g/mol. Its IUPAC name is ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
PubChem CID155412855
Molecular FormulaC31H34ClF2N5O2
Molecular Weight582.10 g/mol
Exact Mass581.24
IUPAC Nameethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate
SMILESCCOC(=O)C(c1ncn2c1C[C@H](F)C2)n1cc2c(C)cc(-c3ccc([C@H]4CCN(CC)C[C@@H]4F)cc3)c(Cl)c2n1
InChIInChI=1S/C31H34ClF2N5O2/c1-4-37-11-10-22(25(34)16-37)19-6-8-20(9-7-19)23-12-18(3)24-15-39(36-28(24)27(23)32)30(31(40)41-5-2)29-26-13-21(33)14-38(26)17-35-29/h6-9,12,15,17,21-22,25,30H,4-5,10-11,13-14,16H2,1-3H3/t21-,22+,25-,30?/m0/s1
InChIKeyMUWCDVHMSVYNFX-QYCRKOAZSA-N
XLogP6.06
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.10
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate (CID 155412855) is ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate is CCOC(=O)C(c1ncn2c1C[C@H](F)C2)n1cc2c(C)cc(-c3ccc([C@H]4CCN(CC)C[C@@H]4F)cc3)c(Cl)c2n1.
What is the InChIKey of ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
The InChIKey is MUWCDVHMSVYNFX-QYCRKOAZSA-N. The full InChI is InChI=1S/C31H34ClF2N5O2/c1-4-37-11-10-22(25(34)16-37)19-6-8-20(9-7-19)23-12-18(3)24-15-39(36-28(24)27(23)32)30(31(40)41-5-2)29-26-13-21(33)14-38(26)17-35-29/h6-9,12,15,17,21-22,25,30H,4-5,10-11,13-14,16H2,1-3H3/t21-,22+,25-,30?/m0/s1.
What are the key properties of ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate?
ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate has a molecular weight of 582.10 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-chloro-6-[4-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]phenyl]-4-methylindazol-2-yl]-2-[(6S)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetate is sourced from PubChem (CID 155412855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).