N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

C28H31F2N7O2 — CID 90115510

IUPACN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(OC(F)F)c5)C(C)(C)C4)ncnc3[nH]2)cn1
InChIInChI=1S/C28H31F2N7O2/c1-17-8-9-20(14-31-17)23-13-22-24(35-23)32-16-33-25(22)36-10-11-37(28(3,4)15-36)27(38)34-18(2)19-6-5-7-21(12-19)39-26(29)30/h5-9,12-14,16,18,26H,10-11,15H2,1-4H3,(H,34,38)(H,32,33,35)/t18-/m0/s1
InChIKeyQDZKHKMBRMKOGU-SFHVURJKSA-N
MW535.60 g/mol
LogP5.30
Rot. Bonds6

About N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 90115510) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID90115510
Molecular FormulaC28H31F2N7O2
Molecular Weight535.60 g/mol
Exact Mass535.25
IUPAC NameN-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(OC(F)F)c5)C(C)(C)C4)ncnc3[nH]2)cn1
InChIInChI=1S/C28H31F2N7O2/c1-17-8-9-20(14-31-17)23-13-22-24(35-23)32-16-33-25(22)36-10-11-37(28(3,4)15-36)27(38)34-18(2)19-6-5-7-21(12-19)39-26(29)30/h5-9,12-14,16,18,26H,10-11,15H2,1-4H3,(H,34,38)(H,32,33,35)/t18-/m0/s1
InChIKeyQDZKHKMBRMKOGU-SFHVURJKSA-N
XLogP5.30
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 90115510) is N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is Cc1ccc(-c2cc3c(N4CCN(C(=O)N[C@@H](C)c5cccc(OC(F)F)c5)C(C)(C)C4)ncnc3[nH]2)cn1.
What is the InChIKey of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is QDZKHKMBRMKOGU-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-17-8-9-20(14-31-17)23-13-22-24(35-23)32-16-33-25(22)36-10-11-37(28(3,4)15-36)27(38)34-18(2)19-6-5-7-21(12-19)39-26(29)30/h5-9,12-14,16,18,26H,10-11,15H2,1-4H3,(H,34,38)(H,32,33,35)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 90115510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).