bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate

C51H54F2N18O5 — CID 121268232

IUPACbis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
SMILESCc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nnnn2[C@H](C)OC(=O)O[C@@H](C)n2nnnc2-c2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3F)cnn2C)c(F)c1)[C@@H]1CCCNC1
InChIInChI=1S/C51H54F2N18O5/c1-29-11-7-21-56-45(29)68(35-13-9-19-54-25-35)49(72)33-15-17-37(41(52)23-33)39-27-58-66(5)43(39)47-60-62-64-70(47)31(3)75-51(74)76-32(4)71-48(61-63-65-71)44-40(28-59-67(44)6)38-18-16-34(24-42(38)53)50(73)69(36-14-10-20-55-26-36)46-30(2)12-8-22-57-46/h7-8,11-12,15-18,21-24,27-28,31-32,35-36,54-55H,9-10,13-14,19-20,25-26H2,1-6H3/t31-,32-,35+,36+/m0/s1
InChIKeyPSZFAXQPOYAMSP-BSTNIHDZSA-N
MW1037.11 g/mol
LogP6.17
Rot. Bonds14

About bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate

bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate (PubChem CID 121268232) has the molecular formula C51H54F2N18O5 and a molecular weight of 1037.11 g/mol. Its IUPAC name is bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate.

Molecular Properties

Compound Namebis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
PubChem CID121268232
Molecular FormulaC51H54F2N18O5
Molecular Weight1037.11 g/mol
Exact Mass1036.45
IUPAC Namebis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate
SMILESCc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nnnn2[C@H](C)OC(=O)O[C@@H](C)n2nnnc2-c2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3F)cnn2C)c(F)c1)[C@@H]1CCCNC1
InChIInChI=1S/C51H54F2N18O5/c1-29-11-7-21-56-45(29)68(35-13-9-19-54-25-35)49(72)33-15-17-37(41(52)23-33)39-27-58-66(5)43(39)47-60-62-64-70(47)31(3)75-51(74)76-32(4)71-48(61-63-65-71)44-40(28-59-67(44)6)38-18-16-34(24-42(38)53)50(73)69(36-14-10-20-55-26-36)46-30(2)12-8-22-57-46/h7-8,11-12,15-18,21-24,27-28,31-32,35-36,54-55H,9-10,13-14,19-20,25-26H2,1-6H3/t31-,32-,35+,36+/m0/s1
InChIKeyPSZFAXQPOYAMSP-BSTNIHDZSA-N
XLogP6.17
TPSA248.83 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.11
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
The IUPAC name of bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate (CID 121268232) is bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate.
What is the SMILES notation for bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
The canonical SMILES for bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate is Cc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nnnn2[C@H](C)OC(=O)O[C@@H](C)n2nnnc2-c2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3F)cnn2C)c(F)c1)[C@@H]1CCCNC1.
What is the InChIKey of bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
The InChIKey is PSZFAXQPOYAMSP-BSTNIHDZSA-N. The full InChI is InChI=1S/C51H54F2N18O5/c1-29-11-7-21-56-45(29)68(35-13-9-19-54-25-35)49(72)33-15-17-37(41(52)23-33)39-27-58-66(5)43(39)47-60-62-64-70(47)31(3)75-51(74)76-32(4)71-48(61-63-65-71)44-40(28-59-67(44)6)38-18-16-34(24-42(38)53)50(73)69(36-14-10-20-55-26-36)46-30(2)12-8-22-57-46/h7-8,11-12,15-18,21-24,27-28,31-32,35-36,54-55H,9-10,13-14,19-20,25-26H2,1-6H3/t31-,32-,35+,36+/m0/s1.
What are the key properties of bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate?
bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate has a molecular weight of 1037.11 g/mol, XLogP of 6.17, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S)-1-[5-[4-[2-fluoro-4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] carbonate is sourced from PubChem (CID 121268232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).