5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine

C35H41Cl2F2N5O5 — CID 171560703

IUPAC5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine
SMILESC#CO.C1CCNC1.Cc1nc(C(F)(F)CCCOCC(=O)N2CC[C@](C)(c3cc(Cl)c[nH]c3=O)C(C)C2)nc2c1oc1cc(Cl)ccc12
InChIInChI=1S/C29H30Cl2F2N4O4.C4H9N.C2H2O/c1-16-14-37(9-8-28(16,3)21-11-19(31)13-34-26(21)39)23(38)15-40-10-4-7-29(32,33)27-35-17(2)25-24(36-27)20-6-5-18(30)12-22(20)41-25;1-2-4-5-3-1;1-2-3/h5-6,11-13,16H,4,7-10,14-15H2,1-3H3,(H,34,39);5H,1-4H2;1,3H/t16?,28-;;/m0../s1
InChIKeyNVJGTPMIYDKDON-SQSSQMJJSA-N
MW720.64 g/mol
LogP6.71
Rot. Bonds8

About 5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine

5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine (PubChem CID 171560703) has the molecular formula C35H41Cl2F2N5O5 and a molecular weight of 720.64 g/mol. Its IUPAC name is 5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine.

Molecular Properties

Compound Name5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine
PubChem CID171560703
Molecular FormulaC35H41Cl2F2N5O5
Molecular Weight720.64 g/mol
Exact Mass719.25
IUPAC Name5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine
SMILESC#CO.C1CCNC1.Cc1nc(C(F)(F)CCCOCC(=O)N2CC[C@](C)(c3cc(Cl)c[nH]c3=O)C(C)C2)nc2c1oc1cc(Cl)ccc12
InChIInChI=1S/C29H30Cl2F2N4O4.C4H9N.C2H2O/c1-16-14-37(9-8-28(16,3)21-11-19(31)13-34-26(21)39)23(38)15-40-10-4-7-29(32,33)27-35-17(2)25-24(36-27)20-6-5-18(30)12-22(20)41-25;1-2-4-5-3-1;1-2-3/h5-6,11-13,16H,4,7-10,14-15H2,1-3H3,(H,34,39);5H,1-4H2;1,3H/t16?,28-;;/m0../s1
InChIKeyNVJGTPMIYDKDON-SQSSQMJJSA-N
XLogP6.71
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.64
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine?
The IUPAC name of 5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine (CID 171560703) is 5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine.
What is the SMILES notation for 5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine?
The canonical SMILES for 5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine is C#CO.C1CCNC1.Cc1nc(C(F)(F)CCCOCC(=O)N2CC[C@](C)(c3cc(Cl)c[nH]c3=O)C(C)C2)nc2c1oc1cc(Cl)ccc12.
What is the InChIKey of 5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine?
The InChIKey is NVJGTPMIYDKDON-SQSSQMJJSA-N. The full InChI is InChI=1S/C29H30Cl2F2N4O4.C4H9N.C2H2O/c1-16-14-37(9-8-28(16,3)21-11-19(31)13-34-26(21)39)23(38)15-40-10-4-7-29(32,33)27-35-17(2)25-24(36-27)20-6-5-18(30)12-22(20)41-25;1-2-4-5-3-1;1-2-3/h5-6,11-13,16H,4,7-10,14-15H2,1-3H3,(H,34,39);5H,1-4H2;1,3H/t16?,28-;;/m0../s1.
What are the key properties of 5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine?
5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine has a molecular weight of 720.64 g/mol, XLogP of 6.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine is sourced from PubChem (CID 171560703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).