N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide

C64H78Cl2F4N8O4 — CID 90893427

IUPACN-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
SMILESCCC(NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.C[C@H](NC(=O)c1cncnc1)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C33H38ClF2N5O2.C31H40ClF2N3O2/c1-20(39-31(42)22-15-37-19-38-16-22)27-13-23(34)5-7-25(27)21-9-11-40(12-10-21)32(43)29-18-41(33(2,3)4)17-28(29)26-8-6-24(35)14-30(26)36;1-6-29(35-19(2)38)25-15-21(32)7-9-23(25)20-11-13-36(14-12-20)30(39)27-18-37(31(3,4)5)17-26(27)24-10-8-22(33)16-28(24)34/h5-8,13-16,19-21,28-29H,9-12,17-18H2,1-4H3,(H,39,42);7-10,15-16,20,26-27,29H,6,11-14,17-18H2,1-5H3,(H,35,38)/t20-,28-,29?;26-,27?,29?/m00/s1
InChIKeyVALYCTSIDWVMAC-SINOPXNOSA-N
MW1170.28 g/mol
LogP12.54
Rot. Bonds12

About N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide

N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide (PubChem CID 90893427) has the molecular formula C64H78Cl2F4N8O4 and a molecular weight of 1170.28 g/mol. Its IUPAC name is N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
PubChem CID90893427
Molecular FormulaC64H78Cl2F4N8O4
Molecular Weight1170.28 g/mol
Exact Mass1168.55
IUPAC NameN-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
SMILESCCC(NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.C[C@H](NC(=O)c1cncnc1)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C33H38ClF2N5O2.C31H40ClF2N3O2/c1-20(39-31(42)22-15-37-19-38-16-22)27-13-23(34)5-7-25(27)21-9-11-40(12-10-21)32(43)29-18-41(33(2,3)4)17-28(29)26-8-6-24(35)14-30(26)36;1-6-29(35-19(2)38)25-15-21(32)7-9-23(25)20-11-13-36(14-12-20)30(39)27-18-37(31(3,4)5)17-26(27)24-10-8-22(33)16-28(24)34/h5-8,13-16,19-21,28-29H,9-12,17-18H2,1-4H3,(H,39,42);7-10,15-16,20,26-27,29H,6,11-14,17-18H2,1-5H3,(H,35,38)/t20-,28-,29?;26-,27?,29?/m00/s1
InChIKeyVALYCTSIDWVMAC-SINOPXNOSA-N
XLogP12.54
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.28
LogP ≤ 512.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide?
The IUPAC name of N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide (CID 90893427) is N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide?
The canonical SMILES for N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide is CCC(NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.C[C@H](NC(=O)c1cncnc1)c1cc(Cl)ccc1C1CCN(C(=O)C2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide?
The InChIKey is VALYCTSIDWVMAC-SINOPXNOSA-N. The full InChI is InChI=1S/C33H38ClF2N5O2.C31H40ClF2N3O2/c1-20(39-31(42)22-15-37-19-38-16-22)27-13-23(34)5-7-25(27)21-9-11-40(12-10-21)32(43)29-18-41(33(2,3)4)17-28(29)26-8-6-24(35)14-30(26)36;1-6-29(35-19(2)38)25-15-21(32)7-9-23(25)20-11-13-36(14-12-20)30(39)27-18-37(31(3,4)5)17-26(27)24-10-8-22(33)16-28(24)34/h5-8,13-16,19-21,28-29H,9-12,17-18H2,1-4H3,(H,39,42);7-10,15-16,20,26-27,29H,6,11-14,17-18H2,1-5H3,(H,35,38)/t20-,28-,29?;26-,27?,29?/m00/s1.
What are the key properties of N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide?
N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide has a molecular weight of 1170.28 g/mol, XLogP of 12.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide;N-[1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide is sourced from PubChem (CID 90893427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).