N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H30F2N4O3 — CID 91668717

IUPACN-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCOc1c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccnc1N1CCC(F)(F)C1
InChIInChI=1S/C24H30F2N4O3/c1-16(28-17(2)31)18-4-6-19(7-5-18)33-20-9-12-29(14-20)21-8-11-27-23(22(21)32-3)30-13-10-24(25,26)15-30/h4-8,11,16,20H,9-10,12-15H2,1-3H3,(H,28,31)/t16-,20+/m0/s1
InChIKeyBTOFTPCGVCCPAF-OXJNMPFZSA-N
MW460.53 g/mol
LogP3.79
Rot. Bonds7

About N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668717) has the molecular formula C24H30F2N4O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668717
Molecular FormulaC24H30F2N4O3
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCOc1c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccnc1N1CCC(F)(F)C1
InChIInChI=1S/C24H30F2N4O3/c1-16(28-17(2)31)18-4-6-19(7-5-18)33-20-9-12-29(14-20)21-8-11-27-23(22(21)32-3)30-13-10-24(25,26)15-30/h4-8,11,16,20H,9-10,12-15H2,1-3H3,(H,28,31)/t16-,20+/m0/s1
InChIKeyBTOFTPCGVCCPAF-OXJNMPFZSA-N
XLogP3.79
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668717) is N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is COc1c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccnc1N1CCC(F)(F)C1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is BTOFTPCGVCCPAF-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H30F2N4O3/c1-16(28-17(2)31)18-4-6-19(7-5-18)33-20-9-12-29(14-20)21-8-11-27-23(22(21)32-3)30-13-10-24(25,26)15-30/h4-8,11,16,20H,9-10,12-15H2,1-3H3,(H,28,31)/t16-,20+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 460.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).