3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide

C24H30FN7O2 — CID 118687855

IUPAC3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCCN1CC[C@H](n2cc(Nc3ncc(CCc4cc(C(=O)NC)cc(OC)c4F)cn3)cn2)C1
InChIInChI=1S/C24H30FN7O2/c1-4-31-8-7-20(15-31)32-14-19(13-29-32)30-24-27-11-16(12-28-24)5-6-17-9-18(23(33)26-2)10-21(34-3)22(17)25/h9-14,20H,4-8,15H2,1-3H3,(H,26,33)(H,27,28,30)/t20-/m0/s1
InChIKeyHNVFXBSYUSUKGG-FQEVSTJZSA-N
MW467.55 g/mol
LogP2.98
Rot. Bonds9

About 3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide

3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 118687855) has the molecular formula C24H30FN7O2 and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
PubChem CID118687855
Molecular FormulaC24H30FN7O2
Molecular Weight467.55 g/mol
Exact Mass467.24
IUPAC Name3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCCN1CC[C@H](n2cc(Nc3ncc(CCc4cc(C(=O)NC)cc(OC)c4F)cn3)cn2)C1
InChIInChI=1S/C24H30FN7O2/c1-4-31-8-7-20(15-31)32-14-19(13-29-32)30-24-27-11-16(12-28-24)5-6-17-9-18(23(33)26-2)10-21(34-3)22(17)25/h9-14,20H,4-8,15H2,1-3H3,(H,26,33)(H,27,28,30)/t20-/m0/s1
InChIKeyHNVFXBSYUSUKGG-FQEVSTJZSA-N
XLogP2.98
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide (CID 118687855) is 3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide is CCN1CC[C@H](n2cc(Nc3ncc(CCc4cc(C(=O)NC)cc(OC)c4F)cn3)cn2)C1.
What is the InChIKey of 3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The InChIKey is HNVFXBSYUSUKGG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30FN7O2/c1-4-31-8-7-20(15-31)32-14-19(13-29-32)30-24-27-11-16(12-28-24)5-6-17-9-18(23(33)26-2)10-21(34-3)22(17)25/h9-14,20H,4-8,15H2,1-3H3,(H,26,33)(H,27,28,30)/t20-/m0/s1.
What are the key properties of 3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 467.55 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[1-[(3S)-1-ethylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 118687855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).