1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C50H51F3N12O4 — CID 156516054

IUPAC1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(CNc6ccccn6)c6ncn8c6CCC8)C7)cc5)CC4)CC3(F)F)cc21
InChIInChI=1S/C50H51F3N12O4/c1-59-41-25-32(9-12-35(41)47(58-59)64-18-14-44(66)57-49(64)69)38-13-17-60(29-50(38,52)53)28-45(67)62-21-19-61(20-22-62)34-10-7-31(8-11-34)33-23-36-37(39(51)24-33)27-65(48(36)68)42(26-55-43-6-2-3-15-54-43)46-40-5-4-16-63(40)30-56-46/h2-3,6-12,15,23-25,30,38,42H,4-5,13-14,16-22,26-29H2,1H3,(H,54,55)(H,57,66,69)
InChIKeyQWZQGTYDWGEEIG-UHFFFAOYSA-N
MW941.03 g/mol
LogP5.95
Rot. Bonds11

About 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 156516054) has the molecular formula C50H51F3N12O4 and a molecular weight of 941.03 g/mol. Its IUPAC name is 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID156516054
Molecular FormulaC50H51F3N12O4
Molecular Weight941.03 g/mol
Exact Mass940.41
IUPAC Name1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(CNc6ccccn6)c6ncn8c6CCC8)C7)cc5)CC4)CC3(F)F)cc21
InChIInChI=1S/C50H51F3N12O4/c1-59-41-25-32(9-12-35(41)47(58-59)64-18-14-44(66)57-49(64)69)38-13-17-60(29-50(38,52)53)28-45(67)62-21-19-61(20-22-62)34-10-7-31(8-11-34)33-23-36-37(39(51)24-33)27-65(48(36)68)42(26-55-43-6-2-3-15-54-43)46-40-5-4-16-63(40)30-56-46/h2-3,6-12,15,23-25,30,38,42H,4-5,13-14,16-22,26-29H2,1H3,(H,54,55)(H,57,66,69)
InChIKeyQWZQGTYDWGEEIG-UHFFFAOYSA-N
XLogP5.95
TPSA157.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.03
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 156516054) is 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(CNc6ccccn6)c6ncn8c6CCC8)C7)cc5)CC4)CC3(F)F)cc21.
What is the InChIKey of 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is QWZQGTYDWGEEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51F3N12O4/c1-59-41-25-32(9-12-35(41)47(58-59)64-18-14-44(66)57-49(64)69)38-13-17-60(29-50(38,52)53)28-45(67)62-21-19-61(20-22-62)34-10-7-31(8-11-34)33-23-36-37(39(51)24-33)27-65(48(36)68)42(26-55-43-6-2-3-15-54-43)46-40-5-4-16-63(40)30-56-46/h2-3,6-12,15,23-25,30,38,42H,4-5,13-14,16-22,26-29H2,1H3,(H,54,55)(H,57,66,69).
What are the key properties of 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 941.03 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 156516054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).