(3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione

C50H40Cl2F6N12O4 — CID 172990295

IUPAC(3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@@H]4NC(=O)[C@H](Cc5ccc(-c6cc(O[C@H](c7ccc(Cl)cc7-n7ccc(C)n7)C(F)(F)F)nc(N)n6)cc5)NC4=O)cc3)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C50H40Cl2F6N12O4/c1-25-15-17-69(67-25)39-21-31(51)11-13-33(39)43(49(53,54)55)73-41-23-35(63-47(59)65-41)29-7-3-27(4-8-29)19-37-45(71)62-38(46(72)61-37)20-28-5-9-30(10-6-28)36-24-42(66-48(60)64-36)74-44(50(56,57)58)34-14-12-32(52)22-40(34)70-18-16-26(2)68-70/h3-18,21-24,37-38,43-44H,19-20H2,1-2H3,(H,61,72)(H,62,71)(H2,59,63,65)(H2,60,64,66)/t37-,38-,43+,44+/m0/s1
InChIKeyMDYVKLCPRKWAQL-KMMOYCCRSA-N
MW1057.84 g/mol
LogP9.19
Rot. Bonds14

About (3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione

(3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione (PubChem CID 172990295) has the molecular formula C50H40Cl2F6N12O4 and a molecular weight of 1057.84 g/mol. Its IUPAC name is (3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione
PubChem CID172990295
Molecular FormulaC50H40Cl2F6N12O4
Molecular Weight1057.84 g/mol
Exact Mass1056.26
IUPAC Name(3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione
SMILESCc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@@H]4NC(=O)[C@H](Cc5ccc(-c6cc(O[C@H](c7ccc(Cl)cc7-n7ccc(C)n7)C(F)(F)F)nc(N)n6)cc5)NC4=O)cc3)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C50H40Cl2F6N12O4/c1-25-15-17-69(67-25)39-21-31(51)11-13-33(39)43(49(53,54)55)73-41-23-35(63-47(59)65-41)29-7-3-27(4-8-29)19-37-45(71)62-38(46(72)61-37)20-28-5-9-30(10-6-28)36-24-42(66-48(60)64-36)74-44(50(56,57)58)34-14-12-32(52)22-40(34)70-18-16-26(2)68-70/h3-18,21-24,37-38,43-44H,19-20H2,1-2H3,(H,61,72)(H,62,71)(H2,59,63,65)(H2,60,64,66)/t37-,38-,43+,44+/m0/s1
InChIKeyMDYVKLCPRKWAQL-KMMOYCCRSA-N
XLogP9.19
TPSA215.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.84
LogP ≤ 59.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione (CID 172990295) is (3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione is Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@@H]4NC(=O)[C@H](Cc5ccc(-c6cc(O[C@H](c7ccc(Cl)cc7-n7ccc(C)n7)C(F)(F)F)nc(N)n6)cc5)NC4=O)cc3)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of (3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione?
The InChIKey is MDYVKLCPRKWAQL-KMMOYCCRSA-N. The full InChI is InChI=1S/C50H40Cl2F6N12O4/c1-25-15-17-69(67-25)39-21-31(51)11-13-33(39)43(49(53,54)55)73-41-23-35(63-47(59)65-41)29-7-3-27(4-8-29)19-37-45(71)62-38(46(72)61-37)20-28-5-9-30(10-6-28)36-24-42(66-48(60)64-36)74-44(50(56,57)58)34-14-12-32(52)22-40(34)70-18-16-26(2)68-70/h3-18,21-24,37-38,43-44H,19-20H2,1-2H3,(H,61,72)(H,62,71)(H2,59,63,65)(H2,60,64,66)/t37-,38-,43+,44+/m0/s1.
What are the key properties of (3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione?
(3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione has a molecular weight of 1057.84 g/mol, XLogP of 9.19, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-bis[[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 172990295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).